![CAS 958004-04-1 (12a,18a)-5,6,12,12a,13,18,18a,19-Octahydro-5,6-dimethyl-13,18[1′,2′]-benzenobisbenzimidazo [1,2-b:2′,1′-d]benzo[i][2.5]benzodiazocine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/958004-04-1.gif)
CAS RN: 958004-04-1
(12a,18a)-5,6,12,12a,13,18,18a,19-Octahydro-5,6-dimethyl-13,18[1′,2′]-benzenobisbenzimidazo [1,2-b:2′,1′-d]benzo[i][2.5]benzodiazocine
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.20260406 | 500mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS958004-04-1
- Purity/Analytical Methods: >99.0%
958004-04-1 / (12Z)-11,14-dimethyl-4,11,14,21-tetrazanonacyclo[22.6.6.02,23.04,12.05,10.013,21.015,20.025,30.031,36]hexatriaconta-5,7,9,12,15,17,19,25,27,29,31,33,35-tridecaene
Basic Information
CAS
958004-04-1
Multi CAS
Yes
Molecular Formula
C34H30N4
Molecular Weight
494.600000
Exact Mass
494.247047
InChI
InChI=1S/C34H30N4/c1-35-27-15-7-9-17-29(27)37-19-25-26(20-38-30-18-10-8-16-28(30)36(2)34(38)33(35)37)32-23-13-5-3-11-21(23)31(25)22-12-4-6-14-24(22)32/h3-18,25-26,31-32H,19-20H2,1-2H3/b34-33-
InChIKey
BKVTUQNEPYNSBX-YHZPTAEISA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
24
Fraction Csp3
0.24
H-bond acceptors
4
Molar refractivity
154.96
TPSA
12.96
LogP / Solubility
WLOGP
6.56
MLOGP
5.81
XLogP3
7.1
Consensus LogP
6.49
Log S (ESOL)
-7.51
Class (ESOL)
Insoluble
Log S (Ali)
-8.35
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.32
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
10
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