(S)-(1-Methylpyrrolidin-3-yl)methanol

Introduction

CAS No. :	1210934-04-5	MDL No. :	MFCD17015955
Formula :	C6H13NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NPWMWLAPRVMNBN-LURJTMIESA-N
M.W :	115.17	Pubchem ID :	38988801
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 :	36.81
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) :	-7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.72
Log Po/w (XLOGP3) :	-0.03
Log Po/w (WLOGP) :	-0.45
Log Po/w (MLOGP) :	0.21
Log Po/w (SILICOS-IT) :	0.51
Consensus Log Po/w :	0.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.47
Solubility :	39.1 mg/ml ; 0.339 mol/l
Class :	Very soluble
Log S (Ali) :	-0.01
Solubility :	112.0 mg/ml ; 0.971 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.26
Solubility :	63.9 mg/ml ; 0.555 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.56

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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