CAS RN: 1159913-80-0
Abiesadine N
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250430 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1159913-80-0
- Purity/Analytical Methods: >99.0%
1159913-80-0 / (1R,4aS,10aR)-7-(2-methoxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
ABIESADINE N | (1R,4aS,10aR)-7-(2-methoxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid | RefChem:108514
Basic Information
CAS
1159913-80-0
Multi CAS
Yes
Molecular Formula
C21H30O3
Molecular Weight
330.500000
Exact Mass
330.219495
SMILES
C[C@]12CCC[C@@]([C@@H]1CCC3=C2C=CC(=C3)C(C)(C)OC)(C)C(=O)O
InChI
InChI=1S/C21H30O3/c1-19(2,24-5)15-8-9-16-14(13-15)7-10-17-20(16,3)11-6-12-21(17,4)18(22)23/h8-9,13,17H,6-7,10-12H2,1-5H3,(H,22,23)/t17-,20-,21-/m1/s1
InChIKey
QBAITYMIZWFOLG-DUXKGJEZSA-N
Synonyms
ABIESADINE N
(1R,4aS,10aR)-7-(2-methoxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
RefChem:108514
CHEMBL603823
orb1683238
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
95.23
TPSA
46.53
LogP / Solubility
WLOGP
4.66
MLOGP
4.12
XLogP3
4.7
Consensus LogP
4.49
Log S (ESOL)
-4.81
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.64
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.04
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)
-1.43
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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