1-Methylpyrrolidine

Introduction

CAS No. :	120-94-5	MDL No. :	MFCD00003173
Formula :	C5H11N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AVFZOVWCLRSYKC-UHFFFAOYSA-N
M.W :	85.15	Pubchem ID :	8454
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 :	0.0
Molar Refractivity :	30.85
TPSA :	3.24 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) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	0.92
Log Po/w (WLOGP) :	0.33
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	1.23
Consensus Log Po/w :	1.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.95
Solubility :	9.61 mg/ml ; 0.113 mol/l
Class :	Very soluble
Log S (Ali) :	-0.57
Solubility :	22.7 mg/ml ; 0.267 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.6
Solubility :	21.2 mg/ml ; 0.249 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:	P280-P305+P351+P338-P310	UN#:	2924
Hazard Statements:	H225-H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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