(6R,7R)-Benzhydryl 7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Introduction

CAS No. :	36923-21-4	MDL No. :	MFCD09954373
Formula :	C20H18N2O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	366.43	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.2
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	103.44
TPSA :	97.93 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.54
Log Po/w (XLOGP3) :	2.69
Log Po/w (WLOGP) :	1.74
Log Po/w (MLOGP) :	2.66
Log Po/w (SILICOS-IT) :	2.1
Consensus Log Po/w :	2.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.82
Solubility :	0.0557 mg/ml ; 0.000152 mol/l
Class :	Soluble
Log S (Ali) :	-4.4
Solubility :	0.0146 mg/ml ; 0.0000399 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.53
Solubility :	0.0109 mg/ml ; 0.0000296 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.53

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

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