5-Chloro-2-phenyl-1H-indole

Introduction

CAS No. :	23746-76-1	MDL No. :	MFCD00034706
Formula :	C14H10ClN	Boiling Point :	-
Linear Structure Formula :	C8H4ClNH(C6H5)	InChI Key :	GQGZSWYJDNGSBE-UHFFFAOYSA-N
M.W :	227.69	Pubchem ID :	1481465
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	68.74
TPSA :	15.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.46
Log Po/w (XLOGP3) :	4.34
Log Po/w (WLOGP) :	4.49
Log Po/w (MLOGP) :	3.58
Log Po/w (SILICOS-IT) :	4.75
Consensus Log Po/w :	3.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.61
Solubility :	0.00554 mg/ml ; 0.0000243 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.39
Solubility :	0.00935 mg/ml ; 0.0000411 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.42
Solubility :	0.000086 mg/ml ; 0.000000378 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.86

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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