CAS RN: 165660-09-3
BENZOIC ACID, 4-(TRANS-4-PENTYLCYCLOHEXYL)-, (1S)-1-PHENYL-1,2-ETHANEDIYL ESTER
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- Product code: starshine_CAS165660-09-3
- Purity/Analytical Methods: >99.0%
165660-09-3 / [(2S)-2-[4-(4-pentylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate
Basic Information
CAS
165660-09-3
Multi CAS
No
Molecular Formula
C44H58O4
Molecular Weight
650.900000
Exact Mass
650.433510
SMILES
CCCCCC1CCC(CC1)C2=CC=C(C=C2)C(=O)OC[C@H](C3=CC=CC=C3)OC(=O)C4=CC=C(C=C4)C5CCC(CC5)CCCCC
InChI
InChI=1S/C44H58O4/c1-3-5-8-12-33-16-20-35(21-17-33)37-24-28-40(29-25-37)43(45)47-32-42(39-14-10-7-11-15-39)48-44(46)41-30-26-38(27-31-41)36-22-18-34(19-23-36)13-9-6-4-2/h7,10-11,14-15,24-31,33-36,42H,3-6,8-9,12-13,16-23,32H2,1-2H3/t33?,34?,35?,36?,42-/m1/s1
InChIKey
KTIVHFRVDVVCHK-YAQCXNTLSA-N
Computed Properties
Structural Parameters
Heavy atom count
48
Aromatic heavy atom count
18
Fraction Csp3
0.55
Rotatable bonds
16
H-bond acceptors
4
Molar refractivity
195.45
TPSA
52.6
LogP / Solubility
WLOGP
12.15
MLOGP
10.75
XLogP3
14.8
Consensus LogP
12.57
Log S (ESOL)
-10.75
Class (ESOL)
Insoluble
Log S (Ali)
-13.67
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.9
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.94
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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- Product Code: starshine_CAS165660-27-5
- Purity/Analytical method: >99.0%
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