(2S,3R)-N1-Hydroxy-3-isobutyl-N4-((S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl)-2-((thiophen-2-ylth

Introduction

CAS No. :	130370-60-4	MDL No. :	MFCD00866533
Formula :	C23H31N3O4S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XFILPEOLDIKJHX-QYZOEREBSA-N
M.W :	477.64	Pubchem ID :	5362422
Synonyms :	BB94	Chemical Name :	(2S,3R)-N1-Hydroxy-3-isobutyl-N4-((S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl)-2-((thiophen-2-ylthio)methyl)succinamide

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.43
Num. rotatable bonds :	15
Num. H-bond acceptors :	4.0
Num. H-bond donors :	4.0
Molar Refractivity :	127.95
TPSA :	161.07 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.62
Log Po/w (XLOGP3) :	3.55
Log Po/w (WLOGP) :	3.1
Log Po/w (MLOGP) :	2.05
Log Po/w (SILICOS-IT) :	4.32
Consensus Log Po/w :	3.13

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.3
Solubility :	0.0238 mg/ml ; 0.0000499 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.62
Solubility :	0.000115 mg/ml ; 0.000000241 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.14
Solubility :	0.000348 mg/ml ; 0.000000729 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.76

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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