CAS RN: 180059-77-2
Voafinidine
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250207 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS180059-77-2
- Purity/Analytical Methods: >99.0%
180059-77-2 / (15S,16S,17S)-15-ethyl-11-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-16,17-diol
Basic Information
CAS
180059-77-2
Multi CAS
No
Molecular Formula
C20H28N2O2
Molecular Weight
328.400000
Exact Mass
328.215078
SMILES
CC[C@]12CCC3=C(CCN(C1)C[C@@H]([C@H]2O)O)C4=CC=CC=C4N3C
InChI
InChI=1S/C20H28N2O2/c1-3-20-10-8-17-15(14-6-4-5-7-16(14)21(17)2)9-11-22(13-20)12-18(23)19(20)24/h4-7,18-19,23-24H,3,8-13H2,1-2H3/t18-,19+,20-/m0/s1
InChIKey
LZWQFKGUQLBGKC-ZCNNSNEGSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
9
Fraction Csp3
0.6
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
96.12
TPSA
48.63
LogP / Solubility
WLOGP
2.1
MLOGP
1.86
XLogP3
2.3
Consensus LogP
2.09
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.77
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.66
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
Yes
Synthetic Accessibility
8.5
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