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CAS 427-63-4 GEODIN molecular structure lightbox
CAS RN: 427-63-4

GEODIN

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Batchno.20250513 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS427-63-4
  • Purity/Analytical Methods: >99.0%
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427-63-4 / methyl 5,7-dichloro-4-hydroxy-5'-methoxy-6-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexa-1,4-diene]-1'-carboxylate

Standard CAS: 427-63-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
427-63-4
Multi CAS
Yes
Molecular Formula
C17H12CL2O7
Molecular Weight
399.200000
Exact Mass
397.996008
InChI
InChI=1S/C17H12Cl2O7/c1-6-11(18)13(21)10-14(12(6)19)26-17(15(10)22)8(16(23)25-3)4-7(20)5-9(17)24-2/h4-5,21H,1-3H3
InChIKey
LUBKKVGXMXTXOZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.24
Rotatable bonds
2
H-bond acceptors
7
H-bond donors
1
Molar refractivity
90.75
TPSA
99.13

LogP / Solubility

WLOGP
2.53
MLOGP
2.25
XLogP3
3
Consensus LogP
2.59
Log S (ESOL)
-3.95
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.66
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.6
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.36

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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