N-(2-Hydroxyethyl)pyrrolidine

Introduction

CAS No. :	2955-88-6	MDL No. :	MFCD00003181
Formula :	C6H13NO	Boiling Point :	-
Linear Structure Formula :	(CH2)4NCH2CH2OH	InChI Key :	XBRDBODLCHKXHI-UHFFFAOYSA-N
M.W :	115.17	Pubchem ID :	76288
Synonyms :		Chemical Name :	N-(2-Hydroxyethyl)pyrrolidine

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
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) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.81
Log Po/w (XLOGP3) :	0.6
Log Po/w (WLOGP) :	-0.31
Log Po/w (MLOGP) :	0.21
Log Po/w (SILICOS-IT) :	0.79
Consensus Log Po/w :	0.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.8
Solubility :	18.3 mg/ml ; 0.158 mol/l
Class :	Very soluble
Log S (Ali) :	-0.67
Solubility :	24.8 mg/ml ; 0.215 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.5
Solubility :	36.1 mg/ml ; 0.313 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
Precautionary Statements:	P210-P403+P235	UN#:	1993
Hazard Statements:	H225	Packing Group:	Ⅲ
GHS Pictogram:

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