(R)-2,5-Ddioxopyrrolidin-1-yl 2-((tert-butoxycarbonyl)amino)-3-phenylpropanoate

Introduction

CAS No. :	3674-18-8	MDL No. :	MFCD00069688
Formula :	C18H22N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NHUCANAMPJGMQL-CYBMUJFWSA-N
M.W :	362.38	Pubchem ID :	11164339
Synonyms :		Chemical Name :	(R)-2,5-Ddioxopyrrolidin-1-yl 2-((tert-butoxycarbonyl)amino)-3-phenylpropanoate

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.44
Num. rotatable bonds :	9
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	95.18
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) :	-7.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.85
Log Po/w (XLOGP3) :	1.95
Log Po/w (WLOGP) :	1.35
Log Po/w (MLOGP) :	1.62
Log Po/w (SILICOS-IT) :	1.55
Consensus Log Po/w :	1.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.89
Solubility :	0.465 mg/ml ; 0.00128 mol/l
Class :	Soluble
Log S (Ali) :	-3.72
Solubility :	0.0695 mg/ml ; 0.000192 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.67
Solubility :	0.0782 mg/ml ; 0.000216 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.76

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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