[email protected]
CAS 127-27-5 PIMARIC ACID molecular structure lightbox
CAS RN: 127-27-5

PIMARIC ACID

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20251023 1mg Out of stock Inquiry
  • Product code: starshine_CAS127-27-5
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

127-27-5 / (1R,4aR,4bS,7S,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid

Standard CAS: 127-27-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
127-27-5
Multi CAS
No
Molecular Formula
C20H30O2
Molecular Weight
302.500000
Exact Mass
302.224580
SMILES
C[C@]1(CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)C=C
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/h5,13,15-16H,1,6-12H2,2-4H3,(H,21,22)/t15-,16+,18+,19+,20+/m0/s1
InChIKey
MHVJRKBZMUDEEV-APQLOABGSA-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
5.5
Consensus LogP
5.1
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

Customers Also Viewed

Get In Touch

Contact Us