CAS RN: 113981-44-5
Cefozopran hydrochloride
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2 package records2 with current stock2 grade groups
- Product code: starshine_CAS113981-44-5
- Purity/Analytical Methods: >99.0%
113981-44-5 / (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(imidazo[1,2-b]pyridazin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
Basic Information
CAS
113981-44-5
Multi CAS
Yes
Molecular Formula
C19H18ClN9O5S2
Molecular Weight
552.000000
Exact Mass
551.056085
SMILES
CO/N=C(/C1=NSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=C5C=CC=NN5C=C4)C(=O)[O-].Cl
InChI
InChI=1S/C19H17N9O5S2.ClH/c1-33-24-11(14-23-19(20)35-25-14)15(29)22-12-16(30)28-13(18(31)32)9(8-34-17(12)28)7-26-5-6-27-10(26)3-2-4-21-27;/h2-6,12,17H,7-8H2,1H3,(H3-,20,22,23,25,29,31,32);1H/b24-11-;/t12-,17-;/m1./s1
InChIKey
NTJHUKMPVIFDNY-XFDPNJHTSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
14
Fraction Csp3
0.26
Rotatable bonds
7
H-bond acceptors
13
H-bond donors
2
Molar refractivity
127.56
TPSA
184.11
LogP / Solubility
WLOGP
-2.07
MLOGP
-1.78
XLogP3
-2.07
Consensus LogP
-1.97
Log S (ESOL)
-1.79
Class (ESOL)
Soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.37
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.56
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
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- Product Code: starshine_CAS113981-49-0
- Purity/Analytical method: >99.0%
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