3-Cyanobenzenesulfonamide

Introduction

CAS No. :	3118-68-1	MDL No. :	MFCD02089633
Formula :	C7H6N2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LTOFQPCBIZPXFH-UHFFFAOYSA-N
M.W :	182.20	Pubchem ID :	2808718
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.15
TPSA :	92.33 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 :	No
Log Kp (skin permeation) :	-7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.39
Log Po/w (XLOGP3) :	0.24
Log Po/w (WLOGP) :	1.29
Log Po/w (MLOGP) :	-0.3
Log Po/w (SILICOS-IT) :	-0.07
Consensus Log Po/w :	0.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.42
Solubility :	6.85 mg/ml ; 0.0376 mol/l
Class :	Very soluble
Log S (Ali) :	-1.74
Solubility :	3.32 mg/ml ; 0.0182 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.05
Solubility :	1.63 mg/ml ; 0.00893 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.13

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

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