(4R,5R,6S)-4-Nitrobenzyl 3-((diphenoxyphosphoryl)oxy)-6-((R)-1-hydroxyethyl)-4-methyl-7-oxo-1-azabic

Introduction

CAS No. :	90776-59-3	MDL No. :	MFCD01318092
Formula :	C29H27N2O10P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	STULDTCHQXVRIX-PIYXRGFCSA-N
M.W :	594.51	Pubchem ID :	10304013
Synonyms :		Chemical Name :	(4R,5R,6S)-4-Nitrobenzyl 3-((diphenoxyphosphoryl)oxy)-6-((R)-1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

Physicochemical Properties

Num. heavy atoms :	42
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.24
Num. rotatable bonds :	12
Num. H-bond acceptors :	10.0
Num. H-bond donors :	1.0
Molar Refractivity :	154.83
TPSA :	167.23 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.98
Log Po/w (XLOGP3) :	4.77
Log Po/w (WLOGP) :	4.46
Log Po/w (MLOGP) :	2.43
Log Po/w (SILICOS-IT) :	0.99
Consensus Log Po/w :	3.13

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-6.06
Solubility :	0.000522 mg/ml ; 0.000000879 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.01
Solubility :	0.00000577 mg/ml ; 0.0000000097 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.26
Solubility :	0.000326 mg/ml ; 0.000000548 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.85

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338-P314	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335-H373	Packing Group:	N/A
GHS Pictogram:

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