(6R,7R)-7-(2-(2-Aminothiazol-4-yl)acetamido)-3-(((1-(2-(dimethylamino)ethyl)-1H-tetrazol-5-yl)thio)m

Introduction

CAS No. :	66309-69-1	MDL No. :	MFCD01682052
Formula :	C18H25Cl2N9O4S3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	598.55	Pubchem ID :	-
Synonyms :	Cefotiam dihydrochloride;SCE-963 hydrochloride;SCE 963;Hydrochloride, Cefotiam;Spizef;Pansporine;Pansporin;Halospor;Cefotiam hydrochloride	Chemical Name :	(6R,7R)-7-(2-(2-Aminothiazol-4-yl)acetamido)-3-(((1-(2-(dimethylamino)ethyl)-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid dihydrochloride

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.5
Num. rotatable bonds :	11
Num. H-bond acceptors :	9.0
Num. H-bond donors :	3.0
Molar Refractivity :	144.55
TPSA :	251.3 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) :	-10.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.82
Log Po/w (WLOGP) :	0.58
Log Po/w (MLOGP) :	0.64
Log Po/w (SILICOS-IT) :	-0.58
Consensus Log Po/w :	-0.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.51
Solubility :	1.83 mg/ml ; 0.00306 mol/l
Class :	Soluble
Log S (Ali) :	-3.98
Solubility :	0.063 mg/ml ; 0.000105 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.23
Solubility :	3.5 mg/ml ; 0.00585 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.25

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	1325
Hazard Statements:	H228-H315-H319	Packing Group:	Ⅱ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine