3-(Pyrrolidin-1-yl)butan-1-ol

Introduction

CAS No. :	158261-95-1	MDL No. :	MFCD09864547
Formula :	C8H17NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FKCMGWYAPOCAKE-UHFFFAOYSA-N
M.W :	143.23	Pubchem ID :	10012019
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.43
TPSA :	23.47 Ų

Pharmacokinetics

GI absorption :	High
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) :	-6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.2
Log Po/w (XLOGP3) :	0.86
Log Po/w (WLOGP) :	0.47
Log Po/w (MLOGP) :	0.9
Log Po/w (SILICOS-IT) :	1.25
Consensus Log Po/w :	1.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.07
Solubility :	12.1 mg/ml ; 0.0848 mol/l
Class :	Very soluble
Log S (Ali) :	-0.94
Solubility :	16.6 mg/ml ; 0.116 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.97
Solubility :	15.3 mg/ml ; 0.107 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.62

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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