(R)-Pyrrolidin-3-ylmethanol hydrochloride

Introduction

CAS No. :	1227157-98-3	MDL No. :	MFCD09800470
Formula :	C5H12ClNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RPSPXNVYBCMWAR-NUBCRITNSA-N
M.W :	137.61	Pubchem ID :	43810918
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 :	2.0
Molar Refractivity :	38.88
TPSA :	32.26 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) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.3
Log Po/w (WLOGP) :	0.01
Log Po/w (MLOGP) :	0.21
Log Po/w (SILICOS-IT) :	0.7
Consensus Log Po/w :	0.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.82
Solubility :	21.0 mg/ml ; 0.153 mol/l
Class :	Very soluble
Log S (Ali) :	-0.54
Solubility :	39.7 mg/ml ; 0.288 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.56
Solubility :	37.6 mg/ml ; 0.274 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.58

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H227-H315-H319-H335	Packing Group:
GHS Pictogram:

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