2-(2-(Pyridin-2-yl)-1H-indol-3-yl)ethanamine hydrochloride

Introduction

CAS No. :	374064-08-1	MDL No. :	MFCD06245347
Formula :	C15H16ClN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZUDXMPIFLYFHNW-UHFFFAOYSA-N
M.W :	273.76	Pubchem ID :	2771639
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.13
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	80.98
TPSA :	54.7 Ų

Pharmacokinetics

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

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.8
Log Po/w (WLOGP) :	3.53
Log Po/w (MLOGP) :	1.76
Log Po/w (SILICOS-IT) :	3.53
Consensus Log Po/w :	2.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.69
Solubility :	0.0562 mg/ml ; 0.000205 mol/l
Class :	Soluble
Log S (Ali) :	-3.61
Solubility :	0.0679 mg/ml ; 0.000248 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.88
Solubility :	0.000357 mg/ml ; 0.0000013 mol/l
Class :	Moderately soluble

Medicinal Chemistry

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

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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