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CAS 774597-74-9 cis-Dispiro[cyclohexane-1,3′-[1,2,4]trioxolane-5′,2”-tricyclo[3.3.1.13,7]decane]-4-acetic Acid molecular structure lightbox
CAS RN: 774597-74-9

cis-Dispiro[cyclohexane-1,3′-[1,2,4]trioxolane-5′,2”-tricyclo[3.3.1.13,7]decane]-4-acetic Acid

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  • Product code: starshine_CAS774597-74-9
  • Purity/Analytical Methods: >99.0%
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774597-74-9 / cis-Dispiro[cyclohexane-1,3′-[1,2,4]trioxolane-5′,2”-tricyclo[3.3.1.13,7]decane]-4-acetic Acid

Standard CAS: 774597-74-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
774597-74-9
Multi CAS
No
Molecular Formula
C18H26O5
Molecular Weight
322.400000
Exact Mass
322.178024
InChI
InChI=1S/C18H26O5/c19-16(20)10-11-1-3-17(4-2-11)21-18(23-22-17)14-6-12-5-13(8-14)9-15(18)7-12/h11-15H,1-10H2,(H,19,20)
InChIKey
ODKGGAKOCGCWDI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
0.94
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
79.97
TPSA
64.99

LogP / Solubility

WLOGP
3.48
MLOGP
3.08
XLogP3
3
Consensus LogP
3.19
Log S (ESOL)
-3.9
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.72
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.88
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.22

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
10

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