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[ CAS No. 131-69-1 ] {[proInfo.proName]}

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Chemical Structure| 131-69-1
Chemical Structure| 131-69-1
Structure of 131-69-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 131-69-1 ]

CAS No. :131-69-1 MDL No. :MFCD00020275
Formula : C16H14N2O6S Boiling Point : -
Linear Structure Formula :- InChI Key :SNWQKAWITMVCQW-UHFFFAOYSA-N
M.W : 362.36 Pubchem ID :8574
Synonyms :
Enterocid
Chemical Name :2-((4-(N-Acetylsulfamoyl)phenyl)carbamoyl)benzoic acid

Calculated chemistry of [ 131-69-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.06
Num. rotatable bonds : 7
Num. H-bond acceptors : 6.0
Num. H-bond donors : 3.0
Molar Refractivity : 88.52
TPSA : 138.02 ?2

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 : No
Log Kp (skin permeation) : -7.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.81
Log Po/w (XLOGP3) : 1.03
Log Po/w (WLOGP) : 2.35
Log Po/w (MLOGP) : 0.68
Log Po/w (SILICOS-IT) : 0.53
Consensus Log Po/w : 1.08

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.63
Solubility : 0.852 mg/ml ; 0.00235 mol/l
Class : Soluble
Log S (Ali) : -3.52
Solubility : 0.11 mg/ml ; 0.000303 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.55
Solubility : 0.0101 mg/ml ; 0.0000279 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.33

Safety of [ 131-69-1 ]

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:
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