CAS RN: 146670-40-8
SR 11237
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6 package records5 with current stock1 grade group
- Product code: starshine_CAS146670-40-8
- Purity/Analytical Methods: >99.0%
146670-40-8 / 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]benzoic acid
Basic Information
CAS
146670-40-8
Multi CAS
No
Molecular Formula
C24H28O4
Molecular Weight
380.500000
Exact Mass
380.198759
SMILES
CC1(CCC(C2=C1C=CC(=C2)C3(OCCO3)C4=CC=C(C=C4)C(=O)O)(C)C)C
InChI
InChI=1S/C24H28O4/c1-22(2)11-12-23(3,4)20-15-18(9-10-19(20)22)24(27-13-14-28-24)17-7-5-16(6-8-17)21(25)26/h5-10,15H,11-14H2,1-4H3,(H,25,26)
InChIKey
ZZUKALQMHNSWTK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.46
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
107.81
TPSA
55.76
LogP / Solubility
WLOGP
4.98
MLOGP
4.41
XLogP3
5.5
Consensus LogP
4.96
Log S (ESOL)
-5.46
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.63
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)
-1.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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