CAS RN: 102121-60-8
AM580
Product Availability
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5 package records5 with current stock3 grade groups
- Product code: ICTA3082
- Purity/Analytical Methods: >98.0%(HPLC)
102121-60-8 / 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoic acid
Ro 40-6055 | 4-((5,5,8,8-tetramethyl6,7-dihydronaphthalene-2-carbonyl)amino)benzoic acid | 4-[(5,5,8,8-tetramethyl6,7-dihydronaphthalene-2-carbonyl)amino]benzoic acid
Basic Information
CAS
102121-60-8
Multi CAS
Yes
Molecular Formula
C22H25NO3
Molecular Weight
351.400000
Exact Mass
351.183444
SMILES
CC1(CCC(C2=C1C=CC(=C2)C(=O)NC3=CC=C(C=C3)C(=O)O)(C)C)C
InChI
InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-15(7-10-17(18)21)19(24)23-16-8-5-14(6-9-16)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)
InChIKey
SZWKGOZKRMMLAJ-UHFFFAOYSA-N
Synonyms
Ro 40-6055
4-((5,5,8,8-tetramethyl6,7-dihydronaphthalene-2-carbonyl)amino)benzoic acid
4-[(5,5,8,8-tetramethyl6,7-dihydronaphthalene-2-carbonyl)amino]benzoic acid
RefChem:930825
AM580
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
103.08
TPSA
66.4
LogP / Solubility
WLOGP
4.99
MLOGP
4.41
XLogP3
5.4
Consensus LogP
4.93
Log S (ESOL)
-5.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.44
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
