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CAS 104561-41-3 4-[2-(5,6,7,8-Tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)ethynyl)-benzoicacid molecular structure lightbox
CAS RN: 104561-41-3

4-[2-(5,6,7,8-Tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)ethynyl)-benzoicacid

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  • Product code: starshine_CAS104561-41-3
  • Purity/Analytical Methods: >99.0%
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104561-41-3 / 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid

VSDTYDJDJJ | EC-23 | AGN-190205

Standard CAS: 104561-41-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
104561-41-3
Multi CAS
No
Molecular Formula
C23H24O2
Molecular Weight
332.400000
Exact Mass
332.177630
SMILES
CC1(CCC(C2=C1C=CC(=C2)C#CC3=CC=C(C=C3)C(=O)O)(C)C)C
InChI
InChI=1S/C23H24O2/c1-22(2)13-14-23(3,4)20-15-17(9-12-19(20)22)6-5-16-7-10-18(11-8-16)21(24)25/h7-12,15H,13-14H2,1-4H3,(H,24,25)
InChIKey
OQVLOWLEEHYBJH-UHFFFAOYSA-N
Synonyms
VSDTYDJDJJ EC-23 AGN-190205 4-(2-(5,6,7,8-Tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)ethynyl)benzoic acid BASF-46928

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
101.11
TPSA
37.3

LogP / Solubility

WLOGP
5.13
MLOGP
4.53
XLogP3
6.6
Consensus LogP
5.42
Log S (ESOL)
-5.42
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.99
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.2
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)
-1.1

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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