(2S,3R)-3-Amino-2-hydroxy-4-phenylbutyric acid

Introduction

CAS No. :	59554-14-2	MDL No. :	MFCD00070368
Formula :	C10H13NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LDSJMFGYNFIFRK-BDAKNGLRSA-N
M.W :	195.22	Pubchem ID :	10987161
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	51.47
TPSA :	83.55 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) :	-8.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.8
Log Po/w (XLOGP3) :	-2.03
Log Po/w (WLOGP) :	0.0
Log Po/w (MLOGP) :	0.55
Log Po/w (SILICOS-IT) :	0.45
Consensus Log Po/w :	-0.04

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.18
Solubility :	292.0 mg/ml ; 1.5 mol/l
Class :	Highly soluble
Log S (Ali) :	0.8
Solubility :	1230.0 mg/ml ; 6.32 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.34
Solubility :	8.86 mg/ml ; 0.0454 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.04

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

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