Ethyl (2S,3S)-3-(((S)-1-(isopentylamino)-4-methyl-1-oxopentan-2-yl)carbamoyl)oxirane-2-carboxylate

Introduction

CAS No. :	88321-09-9	MDL No. :	MFCD00132883
Formula :	C17H30N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SRVFFFJZQVENJC-IHRRRGAJSA-N
M.W :	342.43	Pubchem ID :	65663
Synonyms :	E64c ethyl ester;Aloxistatin;ethyl ester Loxistatin;NSC 694281;Loxistatin;EST;EP 453	Chemical Name :	Ethyl (2S,3S)-3-(((S)-1-(isopentylamino)-4-methyl-1-oxopentan-2-yl)carbamoyl)oxirane-2-carboxylate

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	13
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	90.09
TPSA :	97.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.07
Log Po/w (XLOGP3) :	2.31
Log Po/w (WLOGP) :	1.01
Log Po/w (MLOGP) :	0.48
Log Po/w (SILICOS-IT) :	2.52
Consensus Log Po/w :	1.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.56
Solubility :	0.942 mg/ml ; 0.00275 mol/l
Class :	Soluble
Log S (Ali) :	-3.99
Solubility :	0.0354 mg/ml ; 0.000103 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.07
Solubility :	0.293 mg/ml ; 0.000857 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.17

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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