(R)-2-Methylpyrrolidine

Introduction

CAS No. :	41720-98-3	MDL No. :	MFCD07783026
Formula :	C5H11N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RGHPCLZJAFCTIK-RXMQYKEDSA-N
M.W :	85.15	Pubchem ID :	641544
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	30.75
TPSA :	12.03 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) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.78
Log Po/w (XLOGP3) :	0.72
Log Po/w (WLOGP) :	0.38
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	1.39
Consensus Log Po/w :	1.01

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.82
Solubility :	12.8 mg/ml ; 0.151 mol/l
Class :	Very soluble
Log S (Ali) :	-0.55
Solubility :	23.9 mg/ml ; 0.281 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.09
Solubility :	6.94 mg/ml ; 0.0815 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	3,8
Precautionary Statements:	P242-P264-P271-P280-P301+P330+P331-P304+P340-P305+P351+P338-P310-P363-P370+P378-P403+P233-P501	UN#:	2733
Hazard Statements:	H225-H314	Packing Group:	Ⅱ
GHS Pictogram:

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