CAS RN: 166977-43-1
BMS453
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.20250323 | 5mg / 10mg / 25mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS166977-43-1
- Purity/Analytical Methods: >99.0%
166977-43-1 / 4-[(E)-2-(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)ethenyl]benzoic acid
Basic Information
CAS
166977-43-1
Multi CAS
No
Molecular Formula
C27H24O2
Molecular Weight
380.500000
Exact Mass
380.177630
SMILES
CC1(CC=C(C2=C1C=CC(=C2)/C=C/C3=CC=C(C=C3)C(=O)O)C4=CC=CC=C4)C
InChI
InChI=1S/C27H24O2/c1-27(2)17-16-23(21-6-4-3-5-7-21)24-18-20(12-15-25(24)27)9-8-19-10-13-22(14-11-19)26(28)29/h3-16,18H,17H2,1-2H3,(H,28,29)/b9-8+
InChIKey
VUODRPPTYLBGFM-CMDGGOBGSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
18
Fraction Csp3
0.15
Rotatable bonds
4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
119.94
TPSA
37.3
LogP / Solubility
WLOGP
6.67
MLOGP
5.89
XLogP3
6.9
Consensus LogP
6.49
Log S (ESOL)
-6.6
Class (ESOL)
Insoluble
Log S (Ali)
-7.49
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.15
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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