CAS RN: 1609575-40-7
4,4′-(1,2-Diphenylethene-1,2-diyl)dibenzoic acid
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS1609575-40-7
- Purity/Analytical Methods: >99.0%
1609575-40-7 / 4-[1-(4-carboxyphenyl)-2,2-diphenylethenyl]benzoic acid
Basic Information
CAS
1609575-40-7
Multi CAS
No
Molecular Formula
C28H20O4
Molecular Weight
420.500000
Exact Mass
420.136159
SMILES
C1=CC=C(C=C1)C(=C(C2=CC=C(C=C2)C(=O)O)C3=CC=C(C=C3)C(=O)O)C4=CC=CC=C4
InChI
InChI=1S/C28H20O4/c29-27(30)23-15-11-21(12-16-23)26(22-13-17-24(18-14-22)28(31)32)25(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-18H,(H,29,30)(H,31,32)
InChIKey
WVUPMKOJKIGDAM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
24
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
2
Molar refractivity
124.7
TPSA
74.6
LogP / Solubility
WLOGP
6.09
MLOGP
5.39
XLogP3
7
Consensus LogP
6.16
Log S (ESOL)
-6.44
Class (ESOL)
Insoluble
Log S (Ali)
-7.41
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.17
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)
-0.96
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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