(6R,7R)-(Pivaloyloxy)methyl 7-((Z)-2-(2-aminothiazol-4-yl)pent-2-enamido)-3-((carbamoyloxy)methyl)-8

Introduction

CAS No. :	147816-24-8	MDL No. :
Formula :	C23H32ClN5O9S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LUXIJPQYUCFVAL-XRLCNELCSA-N
M.W :	622.11	Pubchem ID :	5282437
Synonyms :	Cefcapene Pivoxil Hydrochloride	Chemical Name :	(6R,7R)-(Pivaloyloxy)methyl 7-((Z)-2-(2-aminothiazol-4-yl)pent-2-enamido)-3-((carbamoyloxy)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate hydrochloride hydrate

Physicochemical Properties

Num. heavy atoms :	40
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.48
Num. rotatable bonds :	14
Num. H-bond acceptors :	10.0
Num. H-bond donors :	4.0
Molar Refractivity :	152.74
TPSA :	256.01 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-7.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.29
Log Po/w (WLOGP) :	1.72
Log Po/w (MLOGP) :	0.05
Log Po/w (SILICOS-IT) :	1.44
Consensus Log Po/w :	1.3

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-4.94
Solubility :	0.00717 mg/ml ; 0.0000115 mol/l
Class :	Moderately soluble
Log S (Ali) :	-8.34
Solubility :	0.00000283 mg/ml ; 0.0000000046 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-2.79
Solubility :	1.0 mg/ml ; 0.00161 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.79

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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