5-Chloro-2,3-diphenyl-1H-indole

Introduction

CAS No. :	52598-02-4	MDL No. :	MFCD00974243
Formula :	C20H14ClN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BAEWCDBRAIDXMN-UHFFFAOYSA-N
M.W :	303.79	Pubchem ID :	253583
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	94.18
TPSA :	15.79 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-3.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.08
Log Po/w (XLOGP3) :	5.96
Log Po/w (WLOGP) :	6.16
Log Po/w (MLOGP) :	4.77
Log Po/w (SILICOS-IT) :	6.28
Consensus Log Po/w :	5.25

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.05
Solubility :	0.000269 mg/ml ; 0.000000886 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.07
Solubility :	0.00026 mg/ml ; 0.000000856 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.92
Solubility :	0.000000365 mg/ml ; 0.0000000012 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.53

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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