CAS RN: 1345109-46-7
Gardenoin J
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260325 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1345109-46-7
- Purity/Analytical Methods: >99.0%
1345109-46-7 / 3-[(1S,4R,5R,8S,9S,12R,13R)-12-(1,2-dihydroxypropan-2-yl)-4,8-dimethyl-5-[(E,2R)-6-methyl-7-oxohept-5-en-2-yl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
Basic Information
CAS
1345109-46-7
Multi CAS
No
Molecular Formula
C30H48O5
Molecular Weight
488.700000
Exact Mass
488.350175
SMILES
C[C@H](CC/C=C(\C)/C=O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@H]([C@]3(C4)CCC(=O)O)C(C)(CO)O)C)C
InChI
InChI=1S/C30H48O5/c1-20(17-31)7-6-8-21(2)22-11-13-27(4)23-9-10-24(28(5,35)19-32)29(14-12-25(33)34)18-30(23,29)16-15-26(22,27)3/h7,17,21-24,32,35H,6,8-16,18-19H2,1-5H3,(H,33,34)/b20-7+/t21-,22-,23+,24+,26-,27+,28?,29-,30+/m1/s1
InChIKey
XDQDTZXKPKVGKT-LPARWXRMSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Fraction Csp3
0.87
Rotatable bonds
10
H-bond acceptors
4
H-bond donors
3
Molar refractivity
136.67
TPSA
94.83
LogP / Solubility
WLOGP
5.78
MLOGP
5.12
XLogP3
5.9
Consensus LogP
5.6
Log S (ESOL)
-5.85
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.74
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.83
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8.5
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