5-(Benzyloxy)-1H-indole-3-carbonitrile

Introduction

CAS No. :	194490-25-0	MDL No. :	MFCD13193421
Formula :	C16H12N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SRDVYVLUUTYYSA-UHFFFAOYSA-N
M.W :	248.28	Pubchem ID :	11492517
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.06
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	73.99
TPSA :	48.81 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.39
Log Po/w (XLOGP3) :	3.23
Log Po/w (WLOGP) :	3.47
Log Po/w (MLOGP) :	1.95
Log Po/w (SILICOS-IT) :	3.96
Consensus Log Po/w :	3.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.8
Solubility :	0.0393 mg/ml ; 0.000158 mol/l
Class :	Soluble
Log S (Ali) :	-3.93
Solubility :	0.0293 mg/ml ; 0.000118 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.04
Solubility :	0.000228 mg/ml ; 0.000000918 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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