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CAS 10590-10-0 Cephalonium lactone molecular structure lightbox
CAS RN: 10590-10-0

Cephalonium lactone

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Batchno.20251228 25mg In stock Shanghai Inquiry
  • Product code: starshine_CAS10590-10-0
  • Purity/Analytical Methods: >99.0%
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10590-10-0 / N-[(4R,5R)-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]-2-thiophen-2-ylacetamide

Standard CAS: 10590-10-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
10590-10-0
Multi CAS
Yes
Molecular Formula
C14H12N2O4S2
Molecular Weight
336.400000
Exact Mass
336.023849
SMILES
C1C2=C(C(=O)O1)N3[C@@H]([C@@H](C3=O)NC(=O)CC4=CC=CS4)SC2
InChI
InChI=1S/C14H12N2O4S2/c17-9(4-8-2-1-3-21-8)15-10-12(18)16-11-7(5-20-14(11)19)6-22-13(10)16/h1-3,10,13H,4-6H2,(H,15,17)/t10-,13-/m1/s1
InChIKey
MFCXPAIGTKPWIS-ZWNOBZJWSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
5
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
1
Molar refractivity
81.03
TPSA
75.71

LogP / Solubility

WLOGP
0.5
MLOGP
0.46
XLogP3
0.2
Consensus LogP
0.39
Log S (ESOL)
-2.21
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.68
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.62
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.42

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4

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