2,3-Diphenyl-1H-indole

Introduction

CAS No. :	3469-20-3	MDL No. :	MFCD00022698
Formula :	C20H15N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GYGKJNGSQQORRG-UHFFFAOYSA-N
M.W :	269.34	Pubchem ID :	77020
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
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 :	89.17
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 :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.8
Log Po/w (XLOGP3) :	5.34
Log Po/w (WLOGP) :	5.5
Log Po/w (MLOGP) :	4.28
Log Po/w (SILICOS-IT) :	5.67
Consensus Log Po/w :	4.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.48
Solubility :	0.000888 mg/ml ; 0.0000033 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.42
Solubility :	0.00101 mg/ml ; 0.00000377 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.32
Solubility :	0.0000013 mg/ml ; 0.0000000048 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.45

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H317	Packing Group:
GHS Pictogram:

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