(1H-Indol-3-yl)methanamine

Introduction

CAS No. :	22259-53-6	MDL No. :	MFCD01631210
Formula :	C9H10N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JXYGLMATGAAIBU-UHFFFAOYSA-N
M.W :	146.19	Pubchem ID :	472107
Synonyms :		Chemical Name :	(1H-Indol-3-yl)methanamine

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.11
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	45.97
TPSA :	41.81 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.23
Log Po/w (XLOGP3) :	0.81
Log Po/w (WLOGP) :	1.47
Log Po/w (MLOGP) :	0.96
Log Po/w (SILICOS-IT) :	2.14
Consensus Log Po/w :	1.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.8
Solubility :	2.34 mg/ml ; 0.016 mol/l
Class :	Very soluble
Log S (Ali) :	-1.27
Solubility :	7.86 mg/ml ; 0.0537 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.31
Solubility :	0.0721 mg/ml ; 0.000493 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.18

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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