CAS RN: 65894-41-9
Daturabietatriene
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.20250115 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS65894-41-9
- Purity/Analytical Methods: >99.0%
65894-41-9 / 2-[(4bS,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propan-2-ol
Basic Information
CAS
65894-41-9
Multi CAS
Yes
Molecular Formula
C20H30O2
Molecular Weight
302.500000
Exact Mass
302.224580
InChI
InChI=1S/C20H30O2/c1-18(2,22)15-7-8-16-14(12-15)6-9-17-19(3,13-21)10-5-11-20(16,17)4/h7-8,12,17,21-22H,5-6,9-11,13H2,1-4H3/t17-,19-,20+/m0/s1
InChIKey
FKCPLBHSZGVMNG-YSIASYRMSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.7
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
89.89
TPSA
40.46
LogP / Solubility
WLOGP
3.92
MLOGP
3.46
XLogP3
4.2
Consensus LogP
3.86
Log S (ESOL)
-4.25
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.87
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.12
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)
-1.78
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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