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CAS 25137-84-2 (Z)-1,5-Dimethylbicyclo[3.3.0]octane-3,7-dione molecular structure lightbox
CAS RN: 25137-84-2

(Z)-1,5-Dimethylbicyclo[3.3.0]octane-3,7-dione

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251004 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS25137-84-2
  • Purity/Analytical Methods: >99.0%
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25137-84-2 / [(2R,3S,5R)-3-(4-chlorobenzoyl)oxy-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-chlorobenzoate

Standard CAS: 25137-84-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
25137-84-2
Multi CAS
No
Molecular Formula
C25H22Cl2N2O7
Molecular Weight
533.400000
Exact Mass
532.080406
SMILES
CCC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)C3=CC=C(C=C3)Cl)OC(=O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C25H22Cl2N2O7/c1-2-14-12-29(25(33)28-22(14)30)21-11-19(36-24(32)16-5-9-18(27)10-6-16)20(35-21)13-34-23(31)15-3-7-17(26)8-4-15/h3-10,12,19-21H,2,11,13H2,1H3,(H,28,30,33)/t19-,20+,21+/m0/s1
InChIKey
NPKMNEQELHMKIT-PWRODBHTSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
18
Fraction Csp3
0.28
Rotatable bonds
7
H-bond acceptors
8
H-bond donors
1
Molar refractivity
131.62
TPSA
116.69

LogP / Solubility

WLOGP
3.78
MLOGP
3.36
XLogP3
4.6
Consensus LogP
3.91
Log S (ESOL)
-5.43
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.66
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.1
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.29

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6

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