Pyrrolidin-3-ylmethanol hydrochloride hydrate

Introduction

CAS No. :	1452519-32-2	MDL No. :	MFCD23135863
Formula :	C5H14ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DTRUQHLMAAARJU-UHFFFAOYSA-N
M.W :	155.62	Pubchem ID :	70700918
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	41.93
TPSA :	41.49 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) :	-7.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.17
Log Po/w (WLOGP) :	-0.05
Log Po/w (MLOGP) :	-0.67
Log Po/w (SILICOS-IT) :	0.7
Consensus Log Po/w :	-0.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.63
Solubility :	36.3 mg/ml ; 0.233 mol/l
Class :	Very soluble
Log S (Ali) :	-0.25
Solubility :	88.3 mg/ml ; 0.567 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.56
Solubility :	42.6 mg/ml ; 0.274 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.68

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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