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CAS 1382735-24-1 3,3”-dihydroxy-4”-(methoxycarbonyl)-2′,5′-dimethyl-[1,1′:4′,1”-terphenyl]-4-carboxylic acid molecular structure lightbox
CAS RN: 1382735-24-1

3,3”-dihydroxy-4”-(methoxycarbonyl)-2′,5′-dimethyl-[1,1′:4′,1”-terphenyl]-4-carboxylic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250905 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1382735-24-1
  • Purity/Analytical Methods: >99.0%
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1382735-24-1 / 4-[4-(4-carboxy-3-hydroxyphenyl)-2,5-dimethylphenyl]-2-hydroxybenzoic acid

Standard CAS: 1382735-24-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1382735-24-1
Multi CAS
No
Molecular Formula
C22H18O6
Molecular Weight
378.400000
Exact Mass
378.110338
SMILES
CC1=CC(=C(C=C1C2=CC(=C(C=C2)C(=O)O)O)C)C3=CC(=C(C=C3)C(=O)O)O
InChI
InChI=1S/C22H18O6/c1-11-7-18(14-4-6-16(22(27)28)20(24)10-14)12(2)8-17(11)13-3-5-15(21(25)26)19(23)9-13/h3-10,23-24H,1-2H3,(H,25,26)(H,27,28)
InChIKey
GZZRIDATCDFPFB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
18
Fraction Csp3
0.09
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
4
Molar refractivity
104.04
TPSA
115.06

LogP / Solubility

WLOGP
4.45
MLOGP
3.93
XLogP3
5.3
Consensus LogP
4.56
Log S (ESOL)
-5.2
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.87
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.29
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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