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

Introduction

CAS No. :	113479-65-5	MDL No. :	MFCD00191255
Formula :	C16H18Cl2N2O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LYIIGHOYDRRHAJ-XRZFDKQNSA-N
M.W :	405.30	Pubchem ID :	14032024
Synonyms :		Chemical Name :	(6R,7R)-4-Methoxybenzyl 7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate hydrochloride

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	102.01
TPSA :	107.16 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.71
Log Po/w (WLOGP) :	1.74
Log Po/w (MLOGP) :	1.89
Log Po/w (SILICOS-IT) :	1.88
Consensus Log Po/w :	1.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.21
Solubility :	0.249 mg/ml ; 0.000614 mol/l
Class :	Soluble
Log S (Ali) :	-3.58
Solubility :	0.108 mg/ml ; 0.000265 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.73
Solubility :	0.075 mg/ml ; 0.000185 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.38

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P272-P280-P284-P302+P352-P304+P340+P312	UN#:	2811
Hazard Statements:	H317-H334	Packing Group:	Ⅲ
GHS Pictogram:

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