2-Cyano-5-methoxybenzene-1-sulfonyl chloride

Introduction

CAS No. :	1261573-04-9	MDL No. :	MFCD18394209
Formula :	C8H6ClNO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CFOVDTUMIVSQGA-UHFFFAOYSA-N
M.W :	231.66	Pubchem ID :	55279126
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.73
TPSA :	75.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.58
Log Po/w (XLOGP3) :	1.63
Log Po/w (WLOGP) :	2.58
Log Po/w (MLOGP) :	0.62
Log Po/w (SILICOS-IT) :	1.32
Consensus Log Po/w :	1.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.49
Solubility :	0.753 mg/ml ; 0.00325 mol/l
Class :	Soluble
Log S (Ali) :	-2.83
Solubility :	0.343 mg/ml ; 0.00148 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.16
Solubility :	0.16 mg/ml ; 0.000692 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.18

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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