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CAS 153559-46-7 4-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalene-2-carbonyl)benzoic acid molecular structure lightbox
CAS RN: 153559-46-7

4-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalene-2-carbonyl)benzoic acid

  • Product code: SSC-062979
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 153559-46-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

153559-46-7 / 4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)benzoic acid

Standard CAS: 153559-46-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
153559-46-7
Multi CAS
No
Molecular Formula
C23H26O3
Molecular Weight
350.400000
Exact Mass
350.188195
SMILES
CC1=CC2=C(C=C1C(=O)C3=CC=C(C=C3)C(=O)O)C(CCC2(C)C)(C)C
InChI
InChI=1S/C23H26O3/c1-14-12-18-19(23(4,5)11-10-22(18,2)3)13-17(14)20(24)15-6-8-16(9-7-15)21(25)26/h6-9,12-13H,10-11H2,1-5H3,(H,25,26)
InChIKey
QADGBOQVBUXZKO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.39
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
103.3
TPSA
54.37

LogP / Solubility

WLOGP
5.27
MLOGP
4.66
XLogP3
6.3
Consensus LogP
5.41
Log S (ESOL)
-5.48
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.24
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.67
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
Yes
Log Kp (skin permeation)
-1.11

Drug-likeness / Medicinal Chemistry

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

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