CAS RN: 1803274-65-8
BAY-1436032
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS1803274-65-8
- Purity/Analytical Methods: >99.0%
1803274-65-8 / 3-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid
Basic Information
CAS
1803274-65-8
Multi CAS
No
Molecular Formula
C26H30F3N3O3
Molecular Weight
489.500000
Exact Mass
489.223926
SMILES
C[C@H]1C[C@H](CC(C1)(C)C)N2C3=C(C=C(C=C3)CCC(=O)O)N=C2NC4=CC=C(C=C4)OC(F)(F)F
InChI
InChI=1S/C26H30F3N3O3/c1-16-12-19(15-25(2,3)14-16)32-22-10-4-17(5-11-23(33)34)13-21(22)31-24(32)30-18-6-8-20(9-7-18)35-26(27,28)29/h4,6-10,13,16,19H,5,11-12,14-15H2,1-3H3,(H,30,31)(H,33,34)/t16-,19+/m0/s1
InChIKey
RNMAUIMMNAHKQR-QFBILLFUSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
15
Fraction Csp3
0.46
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
2
Molar refractivity
127.93
TPSA
76.38
LogP / Solubility
WLOGP
7.08
MLOGP
6.27
XLogP3
7.2
Consensus LogP
6.85
Log S (ESOL)
-7.19
Class (ESOL)
Insoluble
Log S (Ali)
-8.69
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.56
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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