(2S,3R)-Benzyl 2-amino-3-hydroxybutanoate hydrochloride

Introduction

CAS No. :	33645-24-8	MDL No. :	MFCD00038977
Formula :	C11H16ClNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IDZGTFSDZJVMSD-SCYNACPDSA-N
M.W :	245.70	Pubchem ID :	16216248
Synonyms :	H-Thr-Obzl.HCl	Chemical Name :	(2S,3R)-Benzyl 2-amino-3-hydroxybutanoate hydrochloride

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	62.76
TPSA :	72.55 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) :	-6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.28
Log Po/w (WLOGP) :	1.09
Log Po/w (MLOGP) :	1.13
Log Po/w (SILICOS-IT) :	0.97
Consensus Log Po/w :	0.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.12
Solubility :	1.88 mg/ml ; 0.00763 mol/l
Class :	Soluble
Log S (Ali) :	-2.4
Solubility :	0.971 mg/ml ; 0.00395 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.05
Solubility :	2.2 mg/ml ; 0.00895 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.66

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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