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CAS 1582811-97-9 5′-methyl-[1,1′:3′,1”-terphenyl]-4,4”-dicarboxylic acid molecular structure lightbox
CAS RN: 1582811-97-9

5′-methyl-[1,1′:3′,1”-terphenyl]-4,4”-dicarboxylic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250217 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: LINM887125
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1582811-97-9 / 4-[3-(4-carboxyphenyl)-5-methylphenyl]benzoic acid

Standard CAS: 1582811-97-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1582811-97-9
Multi CAS
No
Molecular Formula
C21H16O4
Molecular Weight
332.300000
Exact Mass
332.104859
SMILES
CC1=CC(=CC(=C1)C2=CC=C(C=C2)C(=O)O)C3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C21H16O4/c1-13-10-18(14-2-6-16(7-3-14)20(22)23)12-19(11-13)15-4-8-17(9-5-15)21(24)25/h2-12H,1H3,(H,22,23)(H,24,25)
InChIKey
XTEFXDSIWNENNF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
18
Fraction Csp3
0.05
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
95.97
TPSA
74.6

LogP / Solubility

WLOGP
4.73
MLOGP
4.17
XLogP3
4.6
Consensus LogP
4.5
Log S (ESOL)
-5.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.7
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.22
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.39

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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