CAS RN: 82-09-7
5-HYDROXYDEQUELIN
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260323 | 5mg | Out of stock | Inquiry |
- Product code: starshine_CAS82-09-7
- Purity/Analytical Methods: >99.0%
82-09-7 / (1S)-11-hydroxy-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one
Basic Information
CAS
82-09-7
Multi CAS
Yes
Molecular Formula
C23H22O7
Molecular Weight
410.400000
Exact Mass
410.136553
InChI
InChI=1S/C23H22O7/c1-23(2)6-5-11-15(30-23)8-13(24)20-21(25)19-12-7-16(26-3)17(27-4)9-14(12)28-10-18(19)29-22(11)20/h5-9,18-19,24H,10H2,1-4H3/t18-,19?/m1/s1
InChIKey
JLTNCZQNGBLBGO-MRTLOADZSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
2
H-bond acceptors
7
H-bond donors
1
Molar refractivity
108.38
TPSA
83.45
LogP / Solubility
WLOGP
3.71
MLOGP
3.29
XLogP3
3.9
Consensus LogP
3.63
Log S (ESOL)
-4.89
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.61
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.65
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
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