Home Cart 0 Sign in  

[ CAS No. 119205-39-9 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 119205-39-9
Chemical Structure| 119205-39-9
Structure of 119205-39-9 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 119205-39-9 ]

Related Doc. of [ 119205-39-9 ]

Alternatived Products of [ 119205-39-9 ]

Product Details of [ 119205-39-9 ]

CAS No. :119205-39-9 MDL No. :MFCD04972100
Formula : C14H10NNaO3S Boiling Point : -
Linear Structure Formula :- InChI Key :OZUOUVQBVVZVRG-UHFFFAOYSA-M
M.W : 295.29 Pubchem ID :24802465
Synonyms :

Calculated chemistry of [ 119205-39-9 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 71.74
TPSA : 81.37 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : -12.23
Log Po/w (XLOGP3) : 2.46
Log Po/w (WLOGP) : 3.82
Log Po/w (MLOGP) : 2.14
Log Po/w (SILICOS-IT) : 2.38
Consensus Log Po/w : -0.29

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.64
Solubility : 0.0671 mg/ml ; 0.000227 mol/l
Class : Soluble
Log S (Ali) : -3.81
Solubility : 0.0455 mg/ml ; 0.000154 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.15
Solubility : 0.00209 mg/ml ; 0.00000708 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.26

Safety of [ 119205-39-9 ]

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
[ 119205-39-9 ]

Aryls

Chemical Structure| 52084-84-1

[ 52084-84-1 ]

2-Amino-5-(aminomethyl)naphthalene-1-sulfonic acid

Similarity: 0.76

Chemical Structure| 121-58-4

[ 121-58-4 ]

4-(Dimethylamino)benzenesulfonic acid

Similarity: 0.75

Chemical Structure| 81-11-8

[ 81-11-8 ]

4,4-Diamino-2,2-stilbenedisulfonic acid

Similarity: 0.73

Chemical Structure| 91944-64-8

[ 91944-64-8 ]

N,N-Dimethylpyridin-4-amine 4-methylbenzenesulfonate

Similarity: 0.72

Chemical Structure| 304675-74-9

[ 304675-74-9 ]

Sodium 4-vinylbenzenesulfonate hydrate

Similarity: 0.68

Related Parent Nucleus of
[ 119205-39-9 ]

Indoles

Chemical Structure| 184351-56-2

[ 184351-56-2 ]

Potassium 2,3,3-trimethyl-3H-indole-5-sulfonate

Similarity: 0.64

Chemical Structure| 145951-26-4

[ 145951-26-4 ]

1H-Indole-6-sulfonamide

Similarity: 0.63

Chemical Structure| 1145678-74-5

[ 1145678-74-5 ]

(1-Tosyl-1H-indol-4-yl)methanamine

Similarity: 0.55

Chemical Structure| 205873-28-5

[ 205873-28-5 ]

Methyl 5-(methylsulfonyl)-1H-indole-2-carboxylate

Similarity: 0.55

Chemical Structure| 40899-71-6

[ 40899-71-6 ]

1-(Phenylsulfonyl)-1H-indole

Similarity: 0.54