5-Cyano-2-methylbenzenesulfonyl chloride

Introduction

CAS No. :	372198-49-7	MDL No. :	MFCD09741164
Formula :	C8H6ClNO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HDCNLHWRDPSBDB-UHFFFAOYSA-N
M.W :	215.66	Pubchem ID :	16794335
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.21
TPSA :	66.31 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.72
Log Po/w (XLOGP3) :	2.03
Log Po/w (WLOGP) :	2.87
Log Po/w (MLOGP) :	1.2
Log Po/w (SILICOS-IT) :	1.75
Consensus Log Po/w :	1.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.73
Solubility :	0.4 mg/ml ; 0.00186 mol/l
Class :	Soluble
Log S (Ali) :	-3.05
Solubility :	0.192 mg/ml ; 0.000891 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.42
Solubility :	0.0822 mg/ml ; 0.000381 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.31

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P280-P303+P361+P353-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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