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CAS 126778-79-8 7β-Hydroxykaur-16-en-19-oic acid molecular structure lightbox
CAS RN: 126778-79-8

7β-Hydroxykaur-16-en-19-oic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260118 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS126778-79-8
  • Purity/Analytical Methods: >99.0%
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126778-79-8 / (1R,2S,4S,5S,9S,10S,13R)-2-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

Standard CAS: 126778-79-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
126778-79-8
Multi CAS
No
Molecular Formula
C20H30O3
Molecular Weight
318.400000
Exact Mass
318.219495
SMILES
C[C@@]12CCC[C@]([C@H]1C[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)O)(C)C(=O)O
InChI
InChI=1S/C20H30O3/c1-12-10-20-11-13(12)5-6-14(20)18(2)7-4-8-19(3,17(22)23)15(18)9-16(20)21/h13-16,21H,1,4-11H2,2-3H3,(H,22,23)/t13-,14+,15+,16+,18+,19+,20+/m1/s1
InChIKey
KMLXVEXJZSTMBV-HNFSSWLOSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
0.85
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
88.84
TPSA
57.53

LogP / Solubility

WLOGP
4.01
MLOGP
3.54
XLogP3
3.9
Consensus LogP
3.82
Log S (ESOL)
-4.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.18
Class (SILICOS-IT)
Slightly soluble

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)
-1.81

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9.5

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