![CAS 336185-31-0 R-2,2′-dihydroxy-α,α,α’,α’-tetraphenyl-[1,1′-Binaphthalene]-3,3′-diMethanol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/336185-31-0.gif)
CAS RN: 336185-31-0
R-2,2′-dihydroxy-α,α,α’,α’-tetraphenyl-[1,1′-Binaphthalene]-3,3′-diMethanol
Product Availability
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4 package records3 with current stock2 grade groups
- Product code: starshine_CAS336185-31-0
- Purity/Analytical Methods: >99.0%
336185-31-0 / 3-[hydroxy(diphenyl)methyl]-1-[2-hydroxy-3-[hydroxy(diphenyl)methyl]naphthalen-1-yl]naphthalen-2-ol
Basic Information
CAS
336185-31-0
Multi CAS
No
Molecular Formula
C46H34O4
Molecular Weight
650.800000
Exact Mass
650.245710
InChI
InChI=1S/C46H34O4/c47-43-39(45(49,33-19-5-1-6-20-33)34-21-7-2-8-22-34)29-31-17-13-15-27-37(31)41(43)42-38-28-16-14-18-32(38)30-40(44(42)48)46(50,35-23-9-3-10-24-35)36-25-11-4-12-26-36/h1-30,47-50H
InChIKey
MISCIOYWBVJQPL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
50
Aromatic heavy atom count
44
Fraction Csp3
0.04
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
4
Molar refractivity
200.19
TPSA
80.92
LogP / Solubility
WLOGP
9.64
MLOGP
8.54
XLogP3
11
Consensus LogP
9.73
Log S (ESOL)
-10.14
Class (ESOL)
Insoluble
Log S (Ali)
-11.86
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.73
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.15
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5
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