CAS RN: 153559-48-9
Methyl 4-(1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)vinyl)benzoate
Product Availability
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3 package records2 with current stock1 grade group
- Product code: LINM849147
153559-48-9 / methyl 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate
Basic Information
CAS
153559-48-9
Multi CAS
No
Molecular Formula
C25H30O2
Molecular Weight
362.500000
Exact Mass
362.224580
SMILES
CC1=CC2=C(C=C1C(=C)C3=CC=C(C=C3)C(=O)OC)C(CCC2(C)C)(C)C
InChI
InChI=1S/C25H30O2/c1-16-14-21-22(25(5,6)13-12-24(21,3)4)15-20(16)17(2)18-8-10-19(11-9-18)23(26)27-7/h8-11,14-15H,2,12-13H2,1,3-7H3
InChIKey
VSMOGQLTPWIBNI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
112.38
TPSA
26.3
LogP / Solubility
WLOGP
6.19
MLOGP
5.47
XLogP3
7.9
Consensus LogP
6.52
Log S (ESOL)
-6.12
Class (ESOL)
Insoluble
Log S (Ali)
-7
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.52
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-0.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
