4-(Methanesulfonylamino)benzonitrile

Introduction

CAS No. :	36268-67-4	MDL No. :	MFCD00204724
Formula :	C8H8N2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BRDHOCVMWSXEHI-UHFFFAOYSA-N
M.W :	196.23	Pubchem ID :	2734199
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.43
TPSA :	78.34 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.14
Log Po/w (XLOGP3) :	0.94
Log Po/w (WLOGP) :	1.82
Log Po/w (MLOGP) :	0.03
Log Po/w (SILICOS-IT) :	0.33
Consensus Log Po/w :	0.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.86
Solubility :	2.72 mg/ml ; 0.0139 mol/l
Class :	Very soluble
Log S (Ali) :	-2.17
Solubility :	1.32 mg/ml ; 0.00673 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.85
Solubility :	0.276 mg/ml ; 0.00141 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.78

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P311	UN#:	3439
Hazard Statements:	H302-H312-H331	Packing Group:	Ⅲ
GHS Pictogram:

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