CAS RN: 6871-21-2
asimilobine
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250913 | 5mg | Out of stock | Inquiry |
- Product code: starshine_CAS6871-21-2
- Purity/Analytical Methods: >99.0%
6871-21-2 / (6aR)-1-methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-ol
Basic Information
CAS
6871-21-2
Multi CAS
Yes
Molecular Formula
C17H17NO2
Molecular Weight
267.320000
Exact Mass
267.125929
InChI
InChI=1S/C17H17NO2/c1-20-17-14(19)9-11-6-7-18-13-8-10-4-2-3-5-12(10)16(17)15(11)13/h2-5,9,13,18-19H,6-8H2,1H3/t13-/m1/s1
InChIKey
NBDNEUOVIJYCGZ-CYBMUJFWSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
78.25
TPSA
41.49
LogP / Solubility
WLOGP
2.81
MLOGP
2.48
XLogP3
2.6
Consensus LogP
2.63
Log S (ESOL)
-3.65
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.78
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.85
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
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
Leadlikeness
Yes
Synthetic Accessibility
2.5
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