Home Cart 0 Sign in  

[ CAS No. 220526-76-1 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 220526-76-1
Chemical Structure| 220526-76-1
Structure of 220526-76-1 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 220526-76-1 ]

Related Doc. of [ 220526-76-1 ]

Alternatived Products of [ 220526-76-1 ]

Product Details of [ 220526-76-1 ]

CAS No. :220526-76-1 MDL No. :MFCD09998947
Formula : C16H11ClO3 Boiling Point : -
Linear Structure Formula :- InChI Key :AACRMSQFZNENME-UHFFFAOYSA-N
M.W : 286.71 Pubchem ID :10565173
Synonyms :

Calculated chemistry of [ 220526-76-1 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.06
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 77.59
TPSA : 39.44 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.17
Log Po/w (XLOGP3) : 4.6
Log Po/w (WLOGP) : 4.33
Log Po/w (MLOGP) : 2.46
Log Po/w (SILICOS-IT) : 4.48
Consensus Log Po/w : 3.81

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.87
Solubility : 0.00384 mg/ml ; 0.0000134 mol/l
Class : Moderately soluble
Log S (Ali) : -5.15
Solubility : 0.00202 mg/ml ; 0.00000703 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.49
Solubility : 0.0000926 mg/ml ; 0.000000323 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.53

Safety of [ 220526-76-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 220526-76-1 ]

Aryls

Chemical Structure| 120973-72-0

[ 120973-72-0 ]

2-Benzoylbenzofuran-5-carbaldehyde

Similarity: 0.83

Chemical Structure| 34035-03-5

[ 34035-03-5 ]

5-(4-Chlorophenyl)furan-2-carbaldehyde

Similarity: 0.82

Chemical Structure| 6552-63-2

[ 6552-63-2 ]

1-(4-Chlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one

Similarity: 0.79

Chemical Structure| 99585-09-8

[ 99585-09-8 ]

1-(3-Chloro-2-methoxyphenyl)ethanone

Similarity: 0.76

Chemical Structure| 1477-19-6

[ 1477-19-6 ]

(2-Ethylbenzofuran-3-yl)(4-hydroxyphenyl)methanone

Similarity: 0.75

Chlorides

Chemical Structure| 1378388-20-5

[ 1378388-20-5 ]

3-Chloro-10,11-dihydro-5H-dibenzo[c,g]chromen-8(9H)-one

Similarity: 0.86

Chemical Structure| 34035-03-5

[ 34035-03-5 ]

5-(4-Chlorophenyl)furan-2-carbaldehyde

Similarity: 0.82

Chemical Structure| 18385-72-3

[ 18385-72-3 ]

7-Chloro-4-chromanone

Similarity: 0.81

Chemical Structure| 26371-48-2

[ 26371-48-2 ]

6-Chlorochroman-3-one

Similarity: 0.81

Chemical Structure| 37674-72-9

[ 37674-72-9 ]

6-Chlorochroman-4-one

Similarity: 0.80

Ethers

Chemical Structure| 6552-63-2

[ 6552-63-2 ]

1-(4-Chlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one

Similarity: 0.79

Chemical Structure| 99585-09-8

[ 99585-09-8 ]

1-(3-Chloro-2-methoxyphenyl)ethanone

Similarity: 0.76

Chemical Structure| 15832-09-4

[ 15832-09-4 ]

6-Methoxy-3(2H)-benzofuranone

Similarity: 0.75

Chemical Structure| 7035-09-8

[ 7035-09-8 ]

5-Chloro-2-methoxybenzaldehyde

Similarity: 0.75

Chemical Structure| 25563-04-6

[ 25563-04-6 ]

2-(2-(4-Chlorophenoxy)phenyl)acetic acid

Similarity: 0.74

Ketones

Chemical Structure| 1378388-20-5

[ 1378388-20-5 ]

3-Chloro-10,11-dihydro-5H-dibenzo[c,g]chromen-8(9H)-one

Similarity: 0.86

Chemical Structure| 120973-72-0

[ 120973-72-0 ]

2-Benzoylbenzofuran-5-carbaldehyde

Similarity: 0.83

Chemical Structure| 18385-72-3

[ 18385-72-3 ]

7-Chloro-4-chromanone

Similarity: 0.81

Chemical Structure| 26371-48-2

[ 26371-48-2 ]

6-Chlorochroman-3-one

Similarity: 0.81

Chemical Structure| 37674-72-9

[ 37674-72-9 ]

6-Chlorochroman-4-one

Similarity: 0.80

Related Parent Nucleus of
[ 220526-76-1 ]

Benzofurans

Chemical Structure| 120973-72-0

[ 120973-72-0 ]

2-Benzoylbenzofuran-5-carbaldehyde

Similarity: 0.83

Chemical Structure| 10242-10-1

[ 10242-10-1 ]

5-Chlorobenzofuran-2-carboxylic acid

Similarity: 0.79

Chemical Structure| 7169-34-8

[ 7169-34-8 ]

Benzofuran-3(2H)-one

Similarity: 0.76

Chemical Structure| 1477-19-6

[ 1477-19-6 ]

(2-Ethylbenzofuran-3-yl)(4-hydroxyphenyl)methanone

Similarity: 0.75

Chemical Structure| 20526-97-0

[ 20526-97-0 ]

3-(4-Chlorobenzylidene)isobenzofuran-1(3H)-one

Similarity: 0.75