![CAS 951399-95-4 (11bS)- 4-[(1R,2R)-2-(1,3-dihydro-2H-isoindol-2-yl)-1,2-diphenylethyl]-4,5-dihydro-3H-Dinaphth[2,1-c:1′,2′-e]azepine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/951399-95-4.gif)
CAS RN: 951399-95-4
(11bS)- 4-[(1R,2R)-2-(1,3-dihydro-2H-isoindol-2-yl)-1,2-diphenylethyl]-4,5-dihydro-3H-Dinaphth[2,1-c:1′,2′-e]azepine
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.20251007 | 10mg / 50mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS951399-95-4
- Purity/Analytical Methods: >99.0%
951399-95-4 / 13-[(1R,2R)-2-(1,3-dihydroisoindol-2-yl)-1,2-diphenylethyl]-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
Basic Information
CAS
951399-95-4
Multi CAS
Yes
Molecular Formula
C44H36N2
Molecular Weight
592.800000
Exact Mass
592.287849
InChI
InChI=1S/C44H36N2/c1-3-15-33(16-4-1)43(45-27-35-19-7-8-20-36(35)28-45)44(34-17-5-2-6-18-34)46-29-37-25-23-31-13-9-11-21-39(31)41(37)42-38(30-46)26-24-32-14-10-12-22-40(32)42/h1-26,43-44H,27-30H2/t43-,44-/m1/s1
InChIKey
GNAIMAUVPIHHDM-NDOUMJCMSA-N
Computed Properties
Structural Parameters
Heavy atom count
46
Aromatic heavy atom count
38
Fraction Csp3
0.14
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
190.19
TPSA
6.48
LogP / Solubility
WLOGP
10.47
MLOGP
9.26
XLogP3
9.6
Consensus LogP
9.78
Log S (ESOL)
-10.4
Class (ESOL)
Insoluble
Log S (Ali)
-11.98
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.81
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.1
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
8
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