CAS RN: 6882-99-1
sempervirin
Product Availability
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3 package records0 with current stock2 grade groups
- Product code: starshine_CAS6882-99-1
- Purity/Analytical Methods: >99.0%
6882-99-1 / 16,17,18,19-tetrahydro-3H-yohimban-13-ium
Basic Information
CAS
6882-99-1
Multi CAS
Yes
Molecular Formula
C19H17N2
Molecular Weight
273.400000
Exact Mass
273.139174
InChI
InChI=1S/C19H16N2/c1-2-6-14-12-21-10-9-16-15-7-3-4-8-17(15)20-19(16)18(21)11-13(14)5-1/h3-4,7-12H,1-2,5-6H2/p+1
InChIKey
UQVUEULZDJRMJR-UHFFFAOYSA-O
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
17
Fraction Csp3
0.21
H-bond donors
1
Molar refractivity
85.61
TPSA
19.89
LogP / Solubility
WLOGP
3.94
MLOGP
3.47
XLogP3
5.7
Consensus LogP
4.37
Log S (ESOL)
-4.62
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.65
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.71
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
No
Log Kp (skin permeation)
-1.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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