3-((3,4-Dihydroisoquinolin-2(1H)-yl)sulfonyl)benzoic acid

Introduction

CAS No. :	327092-81-9	MDL No. :	MFCD01197550
Formula :	C16H15NO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZGVIUMKHTXKKOX-UHFFFAOYSA-N
M.W :	317.36	Pubchem ID :	712934
Synonyms :	CRT0036521	Chemical Name :	3-((3,4-Dihydroisoquinolin-2(1H)-yl)sulfonyl)benzoic acid

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.19
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	85.45
TPSA :	83.06 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.14
Log Po/w (XLOGP3) :	2.12
Log Po/w (WLOGP) :	2.68
Log Po/w (MLOGP) :	1.89
Log Po/w (SILICOS-IT) :	1.57
Consensus Log Po/w :	2.08

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.35
Solubility :	0.142 mg/ml ; 0.000448 mol/l
Class :	Soluble
Log S (Ali) :	-3.5
Solubility :	0.101 mg/ml ; 0.00032 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.36
Solubility :	0.0139 mg/ml ; 0.0000437 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.55

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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