(6R,7R)-4-Methoxybenzyl 3-(chloromethyl)-8-oxo-7-(2-phenylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2

Introduction

CAS No. :	104146-10-3	MDL No. :	MFCD00191253
Formula :	C24H23ClN2O5S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KFCMZNUGNLCSJQ-NFBKMPQASA-N
M.W :	486.97	Pubchem ID :	10874591
Synonyms :		Chemical Name :	(6R,7R)-4-Methoxybenzyl 3-(chloromethyl)-8-oxo-7-(2-phenylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.29
Num. rotatable bonds :	10
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	129.44
TPSA :	110.24 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.11
Log Po/w (XLOGP3) :	2.69
Log Po/w (WLOGP) :	2.34
Log Po/w (MLOGP) :	2.73
Log Po/w (SILICOS-IT) :	3.76
Consensus Log Po/w :	2.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.16
Solubility :	0.0335 mg/ml ; 0.0000687 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.66
Solubility :	0.0107 mg/ml ; 0.000022 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.9
Solubility :	0.0000609 mg/ml ; 0.000000125 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.84

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P261-P272-P280-P284-P302+P352-P342+P311-P362+P364-P304+P340-P333+P313	UN#:	2811
Hazard Statements:	H317-H334	Packing Group:	Ⅲ
GHS Pictogram:

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