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

Introduction

CAS No. :	65391-42-6	MDL No. :	MFCD00058004
Formula :	C16H25ClN2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XGDFITZJGKUSDK-UDYGKFQRSA-N
M.W :	344.83	Pubchem ID :	11957481
Synonyms :	Ubenimex hydrochloride;Bestatin (hydrochloride);Bestatin hydrochloride	Chemical Name :	(S)-2-((2S,3R)-3-Amino-2-hydroxy-4-phenylbutanamido)-4-methylpentanoic acid hydrochloride

Physicochemical Properties

Num. heavy atoms :	23
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 :	90.28
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) :	-8.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.16
Log Po/w (WLOGP) :	1.33
Log Po/w (MLOGP) :	1.09
Log Po/w (SILICOS-IT) :	1.28
Consensus Log Po/w :	0.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.48
Solubility :	11.5 mg/ml ; 0.0334 mol/l
Class :	Very soluble
Log S (Ali) :	-1.75
Solubility :	6.12 mg/ml ; 0.0177 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.6
Solubility :	0.864 mg/ml ; 0.00251 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.19

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

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