65685-01-0 [1,1'-Biphenyl]-3-sulfonyl chloride

Introduction

CAS No. :	65685-01-0	MDL No. :	MFCD01631880
Formula :	C12H9ClO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LKSVJXWZVULUDA-UHFFFAOYSA-N
M.W :	252.72	Pubchem ID :	3802752
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.96
TPSA :	42.52 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	3.61
Log Po/w (WLOGP) :	4.36
Log Po/w (MLOGP) :	3.07
Log Po/w (SILICOS-IT) :	2.93
Consensus Log Po/w :	3.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.1
Solubility :	0.0199 mg/ml ; 0.0000787 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.19
Solubility :	0.0163 mg/ml ; 0.0000645 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.46
Solubility :	0.000876 mg/ml ; 0.00000347 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.35

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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