(1-Methyl-1H-indol-5-yl)methanamine

Introduction

CAS No. :	884507-17-9	MDL No. :	MFCD09025839
Formula :	C10H12N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XYCZKICJSDSNOW-UHFFFAOYSA-N
M.W :	160.22	Pubchem ID :	18525752
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.87
TPSA :	30.95 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) :	-6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.78
Log Po/w (XLOGP3) :	1.58
Log Po/w (WLOGP) :	1.49
Log Po/w (MLOGP) :	1.26
Log Po/w (SILICOS-IT) :	1.54
Consensus Log Po/w :	1.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.32
Solubility :	0.771 mg/ml ; 0.00481 mol/l
Class :	Soluble
Log S (Ali) :	-1.84
Solubility :	2.31 mg/ml ; 0.0144 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.88
Solubility :	0.212 mg/ml ; 0.00132 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.16

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501	UN#:	3259
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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