(3R,5S)-5-(Hydroxymethyl)-1-methylpyrrolidin-3-ol hydrochloride

Introduction

CAS No. :	107746-24-7	MDL No. :	MFCD12545916
Formula :	C6H14ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ANKBLDRZORUBIK-RIHPBJNCSA-N
M.W :	167.63	Pubchem ID :	50998341
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	44.94
TPSA :	43.7 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) :	-7.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.04
Log Po/w (WLOGP) :	-0.54
Log Po/w (MLOGP) :	-0.31
Log Po/w (SILICOS-IT) :	-0.4
Consensus Log Po/w :	-0.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.79
Solubility :	27.3 mg/ml ; 0.163 mol/l
Class :	Very soluble
Log S (Ali) :	-0.43
Solubility :	62.7 mg/ml ; 0.374 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.53
Solubility :	568.0 mg/ml ; 3.39 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.2

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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