(1-Methylpyrrolidin-3-yl)methanamine

Introduction

CAS No. :	13005-11-3	MDL No. :	MFCD05864515
Formula :	C6H14N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BAOBZCAXECCBQL-UHFFFAOYSA-N
M.W :	114.19	Pubchem ID :	17389965
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.36
TPSA :	29.26 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	-0.29
Log Po/w (WLOGP) :	-0.48
Log Po/w (MLOGP) :	0.21
Log Po/w (SILICOS-IT) :	0.27
Consensus Log Po/w :	0.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.3
Solubility :	57.3 mg/ml ; 0.502 mol/l
Class :	Very soluble
Log S (Ali) :	0.14
Solubility :	156.0 mg/ml ; 1.37 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.47
Solubility :	38.6 mg/ml ; 0.338 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.62

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	2735
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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