Home Cart 0 Sign in  

[ CAS No. 249278-28-2 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 249278-28-2
Chemical Structure| 249278-28-2
Structure of 249278-28-2 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 249278-28-2 ]

Related Doc. of [ 249278-28-2 ]

Alternatived Products of [ 249278-28-2 ]

Product Details of [ 249278-28-2 ]

CAS No. :249278-28-2 MDL No. :MFCD00149091
Formula : C8H10O5 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W :186.16 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 249278-28-2 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 4.0
Molar Refractivity : 45.75
TPSA : 86.99 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.04
Log Po/w (XLOGP3) : 0.62
Log Po/w (WLOGP) : 0.94
Log Po/w (MLOGP) : -0.9
Log Po/w (SILICOS-IT) : 0.72
Consensus Log Po/w : 0.48

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.66
Solubility : 4.07 mg/ml ; 0.0219 mol/l
Class : Very soluble
Log S (Ali) : -2.02
Solubility : 1.77 mg/ml ; 0.00952 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.0
Solubility : 18.5 mg/ml ; 0.0995 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.19

Safety of [ 249278-28-2 ]

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

Related Functional Groups of
[ 249278-28-2 ]

Aryls

Chemical Structure| 2161-85-5

[ 2161-85-5 ]

1,1'-(4,6-Dihydroxy-1,3-phenylene)diethanone

Similarity: 1.00

Chemical Structure| 699-83-2

[ 699-83-2 ]

1-(2,6-Dihydroxyphenyl)ethanone

Similarity: 1.00

Chemical Structure| 10139-84-1

[ 10139-84-1 ]

1-(2,4-Dihydroxy-3-methylphenyl)ethanone

Similarity: 1.00

Chemical Structure| 13383-63-6

[ 13383-63-6 ]

1-(2,4,6-Trihydroxy-3,5-dimethylphenyl)ethanone

Similarity: 1.00

Chemical Structure| 1470-79-7

[ 1470-79-7 ]

2,4,4-Trihydroxybenzophenone

Similarity: 0.97

Ketones

Chemical Structure| 2161-85-5

[ 2161-85-5 ]

1,1'-(4,6-Dihydroxy-1,3-phenylene)diethanone

Similarity: 1.00

Chemical Structure| 699-83-2

[ 699-83-2 ]

1-(2,6-Dihydroxyphenyl)ethanone

Similarity: 1.00

Chemical Structure| 10139-84-1

[ 10139-84-1 ]

1-(2,4-Dihydroxy-3-methylphenyl)ethanone

Similarity: 1.00

Chemical Structure| 13383-63-6

[ 13383-63-6 ]

1-(2,4,6-Trihydroxy-3,5-dimethylphenyl)ethanone

Similarity: 1.00

Chemical Structure| 1470-79-7

[ 1470-79-7 ]

2,4,4-Trihydroxybenzophenone

Similarity: 0.97