(2S,4S)-2-Hydroxymethyl-4-Cbz-aminopyrrolidine hydrochloride

Introduction

CAS No. :	1279026-90-2	MDL No. :	MFCD11101177
Formula :	C13H19ClN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JLVANPPTBNGFRW-FXMYHANSSA-N
M.W :	286.75	Pubchem ID :	45072523
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	77.46
TPSA :	70.59 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.39
Log Po/w (WLOGP) :	0.9
Log Po/w (MLOGP) :	0.85
Log Po/w (SILICOS-IT) :	0.86
Consensus Log Po/w :	0.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.33
Solubility :	1.34 mg/ml ; 0.00466 mol/l
Class :	Soluble
Log S (Ali) :	-2.48
Solubility :	0.958 mg/ml ; 0.00334 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.08
Solubility :	0.24 mg/ml ; 0.000836 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.16

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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