CAS RN: 75975-70-1
Cephradine Monohydrate
Product Availability
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2 package records0 with current stock1 grade group
- Product code: ICTC2988
- Purity/Analytical Methods: >96.0%(T)(HPLC)
75975-70-1 / 7-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate
Basic Information
CAS
75975-70-1
Multi CAS
Yes
Molecular Formula
C16H21N3O5S
Molecular Weight
367.400000
Exact Mass
367.120192
InChI
InChI=1S/C16H19N3O4S.H2O/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9;/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23);1H2/t10-,11-,15-;/m1./s1
InChIKey
VHNPSPMQGXQSET-CYJZLJNKSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Fraction Csp3
0.44
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
3
Molar refractivity
93.4
TPSA
144.23
LogP / Solubility
WLOGP
-0.48
MLOGP
-0.4
XLogP3
-0.48
Consensus LogP
-0.45
Log S (ESOL)
-1.55
Class (ESOL)
Soluble
Log S (Ali)
-2.23
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.13
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)
-5.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
