Sodium (2S,5R,6R)-6-(3-(2,6-dichlorophenyl)-5-methylisoxazole-4-carboxamido)-3,3-dimethyl-7-oxo-4-th

Introduction

CAS No. :	13412-64-1	MDL No. :	MFCD00167147
Formula :	C19H18Cl2N3NaO6S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	510.32	Pubchem ID :	-
Synonyms :	Dicloxacillin sodium salt monohydrate;Dicloxacillin (sodium salt hydrate);MDI-PC;P 1011;BRL-1702;BLP-1011;Dicloxacillin sodium;Pathocil;Dynapen;Dycill;DLX	Chemical Name :	Sodium (2S,5R,6R)-6-(3-(2,6-dichlorophenyl)-5-methylisoxazole-4-carboxamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrate

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.37
Num. rotatable bonds :	5
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	116.86
TPSA :	150.1 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) :	-7.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-9.53
Log Po/w (XLOGP3) :	2.44
Log Po/w (WLOGP) :	1.42
Log Po/w (MLOGP) :	1.77
Log Po/w (SILICOS-IT) :	2.89
Consensus Log Po/w :	-0.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.47
Solubility :	0.0175 mg/ml ; 0.0000342 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.24
Solubility :	0.00297 mg/ml ; 0.00000582 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.39
Solubility :	0.00207 mg/ml ; 0.00000406 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.75

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P271-P280-P285-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P342+P311-P362-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H315-H319-H334-H335	Packing Group:	Ⅲ
GHS Pictogram:

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