(S)-1-Methylpyrrolidin-3-amine

Introduction

CAS No. :	214357-95-6	MDL No. :	MFCD09029382
Formula :	C5H12N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UNHOPMIDKWXFMF-YFKPBYRVSA-N
M.W :	100.16	Pubchem ID :	21307223
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.55
TPSA :	29.26 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-7.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	-0.48
Log Po/w (WLOGP) :	-0.73
Log Po/w (MLOGP) :	-0.16
Log Po/w (SILICOS-IT) :	0.02
Consensus Log Po/w :	0.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.16
Solubility :	69.5 mg/ml ; 0.694 mol/l
Class :	Very soluble
Log S (Ali) :	0.33
Solubility :	215.0 mg/ml ; 2.15 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.04
Solubility :	90.5 mg/ml ; 0.904 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.34

Signal Word:	Danger	Class:	8
Precautionary Statements:	P304+P340+P310-P305+P351+P338+P310-P363-P405-P501	UN#:	2735
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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