347146-32-1 N-(1-Chloroisoquinolin-6-yl)-4-methylbenzenesulfonamide

Introduction

CAS No. :	347146-32-1	MDL No. :	MFCD29761114
Formula :	C16H13ClN2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	INLVEWAPRIFTRL-UHFFFAOYSA-N
M.W :	332.81	Pubchem ID :	22674092
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.06
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	88.83
TPSA :	67.44 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	3.95
Log Po/w (WLOGP) :	4.89
Log Po/w (MLOGP) :	2.58
Log Po/w (SILICOS-IT) :	3.12
Consensus Log Po/w :	3.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.73
Solubility :	0.00617 mg/ml ; 0.0000185 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.07
Solubility :	0.00286 mg/ml ; 0.00000858 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.17
Solubility :	0.0000226 mg/ml ; 0.0000000678 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.47

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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