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CAS 2761-77-5 8(17),12,14-Labdatriene-19-oic acid molecular structure lightbox
CAS RN: 2761-77-5

8(17),12,14-Labdatriene-19-oic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260322 5mg Out of stock Inquiry
  • Product code: starshine_CAS2761-77-5
  • Purity/Analytical Methods: >99.0%
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2761-77-5 / (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

Standard CAS: 2761-77-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2761-77-5
Multi CAS
No
Molecular Formula
C20H30O2
Molecular Weight
302.500000
Exact Mass
302.224580
SMILES
C/C(=C\C[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)C(=O)O)C)/C=C
InChI
InChI=1S/C20H30O2/c1-6-14(2)8-10-16-15(3)9-11-17-19(16,4)12-7-13-20(17,5)18(21)22/h6,8,16-17H,1,3,7,9-13H2,2,4-5H3,(H,21,22)/b14-8+/t16-,17+,19+,20-/m0/s1
InChIKey
YGBZFOQXPOGACY-VWVSFFKRSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Fraction Csp3
0.65
Rotatable bonds
4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
91.63
TPSA
37.3

LogP / Solubility

WLOGP
5.37
MLOGP
4.74
XLogP3
5.7
Consensus LogP
5.27
Log S (ESOL)
-4.84
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.92
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.56
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)
-0.75

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
4.5

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