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CAS 5835-26-7 ISOPIMARIC ACID molecular structure lightbox
CAS RN: 5835-26-7

ISOPIMARIC ACID

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Batchno.20250731 5mg Out of stock Inquiry
  • Product code: starshine_CAS5835-26-7
  • Purity/Analytical Methods: >99.0%
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5835-26-7 / (1R,4aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid

Standard CAS: 5835-26-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5835-26-7
Multi CAS
Yes
Molecular Formula
C20H30O2
Molecular Weight
302.500000
Exact Mass
302.224580
InChI
InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,7,15-16H,1,6,8-13H2,2-4H3,(H,21,22)/t15?,16?,18?,19-,20-/m1/s1
InChIKey
MXYATHGRPJZBNA-BGPDWWDRSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Fraction Csp3
0.75
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
89.54
TPSA
37.3

LogP / Solubility

WLOGP
5.21
MLOGP
4.59
XLogP3
5.3
Consensus LogP
5.03
Log S (ESOL)
-4.86
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.8
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.19
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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