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

Introduction

CAS No. :	58970-76-6	MDL No. :
Formula :	C16H24N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	308.37	Pubchem ID :	-
Synonyms :	Ubenimex;NK 421;NSC 265489	Chemical Name :	(S)-2-((2S,3R)-3-Amino-2-hydroxy-4-phenylbutanamido)-4-methylpentanoic acid

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	4.0
Molar Refractivity :	83.31
TPSA :	112.65 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) :	-8.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.6
Log Po/w (XLOGP3) :	-0.96
Log Po/w (WLOGP) :	0.53
Log Po/w (MLOGP) :	0.85
Log Po/w (SILICOS-IT) :	1.28
Consensus Log Po/w :	0.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.75
Solubility :	54.2 mg/ml ; 0.176 mol/l
Class :	Very soluble
Log S (Ali) :	-0.92
Solubility :	37.0 mg/ml ; 0.12 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.6
Solubility :	0.773 mg/ml ; 0.00251 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.1

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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