N-Methyl-3-pyrrolidinol

Introduction

CAS No. :	13220-33-2	MDL No. :	MFCD00003176
Formula :	C5H11NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FLVFPAIGVBQGET-UHFFFAOYSA-N
M.W :	101.15	Pubchem ID :	93074
Synonyms :		Chemical Name :	N-Methyl-3-pyrrolidinol

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 :	32.01
TPSA :	23.47 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) :	-7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.56
Log Po/w (XLOGP3) :	-0.22
Log Po/w (WLOGP) :	-0.7
Log Po/w (MLOGP) :	-0.16
Log Po/w (SILICOS-IT) :	0.26
Consensus Log Po/w :	0.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.33
Solubility :	47.5 mg/ml ; 0.469 mol/l
Class :	Very soluble
Log S (Ali) :	0.18
Solubility :	155.0 mg/ml ; 1.53 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.17
Solubility :	150.0 mg/ml ; 1.48 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H227-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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