CAS RN: 5940-00-1
DARUTIGENOL
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250328 | 2mg | Out of stock | Inquiry |
- Product code: starshine_CAS5940-00-1
- Purity/Analytical Methods: >99.0%
5940-00-1 / 1-(7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl)ethane-1,2-diol
Basic Information
CAS
5940-00-1
Multi CAS
Yes
Molecular Formula
C20H34O3
Molecular Weight
322.500000
Exact Mass
322.250795
InChI
InChI=1S/C20H34O3/c1-18(2)15-6-5-13-11-19(3,17(23)12-21)9-7-14(13)20(15,4)10-8-16(18)22/h11,14-17,21-23H,5-10,12H2,1-4H3/t14-,15-,16-,17+,19+,20+/m1/s1
InChIKey
NCAZLDCEJHFJDT-KHKZNYETSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Fraction Csp3
0.9
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
3
Molar refractivity
91.86
TPSA
60.69
LogP / Solubility
WLOGP
3.28
MLOGP
2.9
XLogP3
3.2
Consensus LogP
3.13
Log S (ESOL)
-3.77
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.57
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.72
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.36
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
5.5
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