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CAS 61788-89-4 C36 Dimer acid molecular structure lightbox
CAS RN: 61788-89-4

C36 Dimer acid

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  • Product code: starshine_CAS61788-89-4
  • Purity/Analytical Methods: >99.0%
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61788-89-4 / 10-[2-(7-carboxyheptyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoic acid

Standard CAS: 61788-89-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
61788-89-4
Multi CAS
Yes
Molecular Formula
C36H64O4
Molecular Weight
560.900000
Exact Mass
560.480461
InChI
InChI=1S/C36H64O4/c1-3-5-7-17-23-31-29-30-32(24-18-13-12-16-22-28-36(39)40)34(33(31)25-19-8-6-4-2)26-20-14-10-9-11-15-21-27-35(37)38/h20,26,29-34H,3-19,21-25,27-28H2,1-2H3,(H,37,38)(H,39,40)
InChIKey
CIRMGZKUSBCWRL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Fraction Csp3
0.83
Rotatable bonds
27
H-bond acceptors
2
H-bond donors
2
Molar refractivity
169.67
TPSA
74.6

LogP / Solubility

WLOGP
11.15
MLOGP
9.85
XLogP3
13.3
Consensus LogP
11.43
Log S (ESOL)
-8.56
Class (ESOL)
Insoluble
Log S (Ali)
-12.21
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.8
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.77

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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