(S)-2-(((Benzyloxy)carbonyl)amino)-3-(1-(2,4-dinitrophenyl)-1H-imidazol-4-yl)propanoic acid

Introduction

CAS No. :	63013-46-7	MDL No. :	MFCD20264817
Formula :	C20H17N5O8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GHVOUAVUVLSUDB-INIZCTEOSA-N
M.W :	455.38	Pubchem ID :	11676860
Synonyms :

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.15
Num. rotatable bonds :	11
Num. H-bond acceptors :	9.0
Num. H-bond donors :	2.0
Molar Refractivity :	116.14
TPSA :	185.09 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) :	-7.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.92
Log Po/w (XLOGP3) :	2.47
Log Po/w (WLOGP) :	2.46
Log Po/w (MLOGP) :	0.02
Log Po/w (SILICOS-IT) :	-2.33
Consensus Log Po/w :	0.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.87
Solubility :	0.0608 mg/ml ; 0.000133 mol/l
Class :	Soluble
Log S (Ali) :	-6.0
Solubility :	0.000454 mg/ml ; 0.000000997 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.05
Solubility :	0.041 mg/ml ; 0.0000899 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.98

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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