CAS RN: 1548743-66-3
BIO-32546
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS1548743-66-3
- Purity/Analytical Methods: >99.0%
1548743-66-3 / 8-[(1S)-1-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
Basic Information
CAS
1548743-66-3
Multi CAS
No
Molecular Formula
C28H31F6NO3
Molecular Weight
543.500000
Exact Mass
543.220813
SMILES
C[C@@H](C1=CC2=C(C=C1)C=CC(=C2C(F)(F)F)OC3CCC(CC3)C(F)(F)F)N4C5CCC4CC(C5)C(=O)O
InChI
InChI=1S/C28H31F6NO3/c1-15(35-20-7-8-21(35)13-18(12-20)26(36)37)17-3-2-16-4-11-24(25(23(16)14-17)28(32,33)34)38-22-9-5-19(6-10-22)27(29,30)31/h2-4,11,14-15,18-22H,5-10,12-13H2,1H3,(H,36,37)/t15-,18?,19?,20?,21?,22?/m0/s1
InChIKey
PZASAAIJIFDWSB-CKPDSHCKSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
10
Fraction Csp3
0.61
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
128.8
TPSA
49.77
LogP / Solubility
WLOGP
7.75
MLOGP
6.86
XLogP3
5.3
Consensus LogP
6.64
Log S (ESOL)
-7.96
Class (ESOL)
Insoluble
Log S (Ali)
-9.61
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.22
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.54
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
8.5
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