CAS RN: 160162-42-5
SR 11302
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS160162-42-5
- Purity/Analytical Methods: >99.0%
160162-42-5 / (2E,4E,6Z,8E)-3-methyl-7-(4-methylphenyl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
Basic Information
CAS
160162-42-5
Multi CAS
No
Molecular Formula
C26H32O2
Molecular Weight
376.500000
Exact Mass
376.240230
SMILES
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C2=CC=C(C=C2)C
InChI
InChI=1S/C26H32O2/c1-19-11-13-23(14-12-19)22(10-6-8-20(2)18-25(27)28)15-16-24-21(3)9-7-17-26(24,4)5/h6,8,10-16,18H,7,9,17H2,1-5H3,(H,27,28)/b8-6+,16-15+,20-18+,22-10-
InChIKey
RQANARBNMTXCDM-DKOHIBGUSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
6
Fraction Csp3
0.35
Rotatable bonds
6
H-bond acceptors
1
H-bond donors
1
Molar refractivity
119.16
TPSA
37.3
LogP / Solubility
WLOGP
7.05
MLOGP
6.22
XLogP3
7.9
Consensus LogP
7.06
Log S (ESOL)
-6.38
Class (ESOL)
Insoluble
Log S (Ali)
-7.74
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.68
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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