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

Introduction

CAS No. :	781658-23-9	MDL No. :	MFCD06799350
Formula :	C6H13NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OSCCDBFHNMXNME-DSDZBIDZSA-N
M.W :	147.17	Pubchem ID :	2773624
Synonyms :	4-​Hydroxy-​L-​isoleucine	Chemical Name :	(2S,3R)-2-Amino-4-hydroxy-3-methylpentanoic acid

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	36.6
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) :	-9.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.47
Log Po/w (XLOGP3) :	-2.82
Log Po/w (WLOGP) :	-0.58
Log Po/w (MLOGP) :	-2.67
Log Po/w (SILICOS-IT) :	-0.82
Consensus Log Po/w :	-1.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.22
Solubility :	2450.0 mg/ml ; 16.7 mol/l
Class :	Highly soluble
Log S (Ali) :	1.62
Solubility :	6140.0 mg/ml ; 41.7 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.78
Solubility :	889.0 mg/ml ; 6.04 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.31

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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