(R)-2,5-Dioxopyrrolidin-1-yl 2-(((benzyloxy)carbonyl)amino)-4-methylpentanoate

Introduction

CAS No. :	65581-25-1	MDL No. :	MFCD00153337
Formula :	C18H22N2O6	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YHZUOMRURVTBMO-CQSZACIVSA-N
M.W :	362.38	Pubchem ID :	51341849
Synonyms :		Chemical Name :	(R)-2,5-Dioxopyrrolidin-1-yl 2-(((benzyloxy)carbonyl)amino)-4-methylpentanoate

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.44
Num. rotatable bonds :	10
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	95.14
TPSA :	102.01 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.89
Log Po/w (XLOGP3) :	2.2
Log Po/w (WLOGP) :	1.4
Log Po/w (MLOGP) :	1.62
Log Po/w (SILICOS-IT) :	1.7
Consensus Log Po/w :	1.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.98
Solubility :	0.376 mg/ml ; 0.00104 mol/l
Class :	Soluble
Log S (Ali) :	-3.98
Solubility :	0.0383 mg/ml ; 0.000106 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.68
Solubility :	0.075 mg/ml ; 0.000207 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.84

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

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