3-Phenyl-1H-indole

Introduction

CAS No. :	1504-16-1	MDL No. :	MFCD00033474
Formula :	C14H11N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XZNGTBLWFCRXKR-UHFFFAOYSA-N
M.W :	193.24	Pubchem ID :	96502
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
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 :	63.73
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 :	No
Log Kp (skin permeation) :	-4.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.08
Log Po/w (XLOGP3) :	3.57
Log Po/w (WLOGP) :	3.83
Log Po/w (MLOGP) :	3.06
Log Po/w (SILICOS-IT) :	4.16
Consensus Log Po/w :	3.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.96
Solubility :	0.0211 mg/ml ; 0.000109 mol/l
Class :	Soluble
Log S (Ali) :	-3.59
Solubility :	0.05 mg/ml ; 0.000259 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.8
Solubility :	0.000304 mg/ml ; 0.00000157 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.75

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

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