Sodium (2S,5R,6R)-6-(2-carboxylato-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]h

Introduction

CAS No. :	4800-94-6	MDL No. :	MFCD00077683
Formula :	C17H16N2Na2O6S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RTYJTGSCYUUYAL-YCAHSCEMSA-L
M.W :	422.36	Pubchem ID :	20933
Synonyms :	Sodium carbenicillin;Carbenicillin (sodium salt);NSC 111071;CP 15,639-2;α-Carboxybenzylpenicillin;BRL 2064	Chemical Name :	Sodium (2S,5R,6R)-6-(2-carboxylato-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.41
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	92.55
TPSA :	154.97 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) :	-8.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-25.12
Log Po/w (XLOGP3) :	1.13
Log Po/w (WLOGP) :	-2.56
Log Po/w (MLOGP) :	0.94
Log Po/w (SILICOS-IT) :	0.2
Consensus Log Po/w :	-5.08

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.93
Solubility :	0.493 mg/ml ; 0.00117 mol/l
Class :	Soluble
Log S (Ali) :	-3.98
Solubility :	0.0444 mg/ml ; 0.000105 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.92
Solubility :	5.05 mg/ml ; 0.012 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.27

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

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