(3R,5R)-5-(Hydroxymethyl)pyrrolidin-3-ol hydrochloride

Introduction

CAS No. :	1009335-36-7	MDL No. :	MFCD17676315
Formula :	C5H12ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IUHDMWJWUWKOFE-TYSVMGFPSA-N
M.W :	153.61	Pubchem ID :	67455093
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 :	40.04
TPSA :	52.49 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) :	-7.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.51
Log Po/w (WLOGP) :	-0.88
Log Po/w (MLOGP) :	-0.67
Log Po/w (SILICOS-IT) :	-0.22
Consensus Log Po/w :	-0.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.41
Solubility :	60.4 mg/ml ; 0.393 mol/l
Class :	Very soluble
Log S (Ali) :	-0.12
Solubility :	115.0 mg/ml ; 0.751 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.22
Solubility :	254.0 mg/ml ; 1.65 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.12

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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