CAS RN: 782487-28-9
Rosiptor
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250614 | 1mg / 5mg / 10mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS782487-28-9
- Purity/Analytical Methods: >99.0%
782487-28-9 / 4-[4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
Basic Information
CAS
782487-28-9
Multi CAS
Yes
Molecular Formula
C20H35NO2
Molecular Weight
321.500000
Exact Mass
321.266779
InChI
InChI=1S/C20H35NO2/c1-13-4-5-17-16(11-21)18(7-9-19(13,17)2)20(3)8-6-15(23)10-14(20)12-22/h14-18,22-23H,1,4-12,21H2,2-3H3/t14-,15+,16+,17+,18+,19-,20+/m1/s1
InChIKey
MDEJTPWQNNMAQF-BVMLLJBZSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Fraction Csp3
0.9
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
93.78
TPSA
66.48
LogP / Solubility
WLOGP
3.1
MLOGP
2.75
XLogP3
3
Consensus LogP
2.95
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.44
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.69
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.48
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
6
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