Methyl ((2S,3S)-3-(propylcarbamoyl)oxirane-2-carbonyl)-L-isoleucyl-L-prolinate

Introduction

CAS No. :	147859-80-1	MDL No. :	MFCD03452890
Formula :	C19H31N3O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XGWSRLSPWIEMLQ-YTFOTSKYSA-N
M.W :	397.47	Pubchem ID :	6610318
Synonyms :	CA-074Me;Cathepsin B Inhibitor IV	Chemical Name :	Methyl ((2S,3S)-3-(propylcarbamoyl)oxirane-2-carbonyl)-L-isoleucyl-L-prolinate

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.79
Num. rotatable bonds :	13
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	104.6
TPSA :	117.34 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) :	-7.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.3
Log Po/w (XLOGP3) :	1.2
Log Po/w (WLOGP) :	-0.41
Log Po/w (MLOGP) :	-0.3
Log Po/w (SILICOS-IT) :	1.5
Consensus Log Po/w :	1.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.2
Solubility :	2.49 mg/ml ; 0.00628 mol/l
Class :	Soluble
Log S (Ali) :	-3.26
Solubility :	0.218 mg/ml ; 0.000549 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.35
Solubility :	1.78 mg/ml ; 0.00448 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.42

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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