3-(2-Aminoethyl)-1H-indole-5-carbonitrile hydrochloride

Introduction

CAS No. :	101831-71-4	MDL No. :	MFCD01719136
Formula :	C11H12ClN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VKJFRESIRBDHEZ-UHFFFAOYSA-N
M.W :	221.69	Pubchem ID :	58925
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.18
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	62.46
TPSA :	65.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.36
Log Po/w (WLOGP) :	2.34
Log Po/w (MLOGP) :	0.87
Log Po/w (SILICOS-IT) :	2.42
Consensus Log Po/w :	1.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.01
Solubility :	0.215 mg/ml ; 0.00097 mol/l
Class :	Soluble
Log S (Ali) :	-3.38
Solubility :	0.0929 mg/ml ; 0.000419 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.82
Solubility :	0.0335 mg/ml ; 0.000151 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.82

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

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