CAS RN: 1382735-30-9
5-mer-HCA
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS1382735-30-9
- Purity/Analytical Methods: >99.0%
1382735-30-9 / 4-[4-[4-[4-(4-carboxy-3-hydroxyphenyl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]-2,5-dimethylphenyl]-2-hydroxybenzoic acid
Basic Information
CAS
1382735-30-9
Multi CAS
No
Molecular Formula
C38H34O6
Molecular Weight
586.700000
Exact Mass
586.235539
SMILES
CC1=CC(=C(C=C1C2=CC(=C(C=C2C)C3=CC(=C(C=C3C)C4=CC(=C(C=C4)C(=O)O)O)C)C)C)C5=CC(=C(C=C5)C(=O)O)O
InChI
InChI=1S/C38H34O6/c1-19-13-31(21(3)11-29(19)25-7-9-27(37(41)42)35(39)17-25)33-15-24(6)34(16-23(33)5)32-14-20(2)30(12-22(32)4)26-8-10-28(38(43)44)36(40)18-26/h7-18,39-40H,1-6H3,(H,41,42)(H,43,44)
InChIKey
WKIZQORAMAXYGS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
44
Aromatic heavy atom count
30
Fraction Csp3
0.16
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
4
Molar refractivity
173.86
TPSA
115.06
LogP / Solubility
WLOGP
9.01
MLOGP
7.98
XLogP3
10.1
Consensus LogP
9.03
Log S (ESOL)
-9.26
Class (ESOL)
Insoluble
Log S (Ali)
-10.88
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.67
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.1
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5
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