1-Ethylpyrrolidin-3-ol

Introduction

CAS No. :	30727-14-1	MDL No. :	MFCD00003179
Formula :	C6H13NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IDBNECMSCRAUNU-UHFFFAOYSA-N
M.W :	115.17	Pubchem ID :	98203
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) :	-6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.64
Log Po/w (XLOGP3) :	0.14
Log Po/w (WLOGP) :	-0.31
Log Po/w (MLOGP) :	0.21
Log Po/w (SILICOS-IT) :	0.51
Consensus Log Po/w :	0.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.58
Solubility :	30.6 mg/ml ; 0.265 mol/l
Class :	Very soluble
Log S (Ali) :	-0.19
Solubility :	74.5 mg/ml ; 0.647 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 :	1.53

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P210-P305+P351+P338	UN#:	N/A
Hazard Statements:	H227-H315-H319	Packing Group:	N/A
GHS Pictogram:

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