4-Chloro-2-cyanobenzene-1-sulfonyl chloride

Introduction

CAS No. :	1251087-10-1	MDL No. :	MFCD16769647
Formula :	C7H3Cl2NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UJNSAHMCGIKGLS-UHFFFAOYSA-N
M.W :	236.08	Pubchem ID :	15725372
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.25
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) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.49
Log Po/w (XLOGP3) :	2.29
Log Po/w (WLOGP) :	3.22
Log Po/w (MLOGP) :	1.47
Log Po/w (SILICOS-IT) :	1.96
Consensus Log Po/w :	2.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.02
Solubility :	0.224 mg/ml ; 0.000951 mol/l
Class :	Soluble
Log S (Ali) :	-3.32
Solubility :	0.113 mg/ml ; 0.000479 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.65
Solubility :	0.0531 mg/ml ; 0.000225 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	1759
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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