CAS RN: 37693-01-9
CLOFOCTOL
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS37693-01-9
- Purity/Analytical Methods: >99.0%
37693-01-9 / 2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
Basic Information
CAS
37693-01-9
Multi CAS
No
Molecular Formula
C21H26CL2O
Molecular Weight
365.300000
Exact Mass
364.136071
InChI
InChI=1S/C21H26Cl2O/c1-20(2,3)13-21(4,5)16-7-9-19(24)15(11-16)10-14-6-8-17(22)12-18(14)23/h6-9,11-12,24H,10,13H2,1-5H3
InChIKey
HQVZOORKDNCGCK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
104.47
TPSA
20.23
LogP / Solubility
WLOGP
7
MLOGP
6.18
XLogP3
8.1
Consensus LogP
7.09
Log S (ESOL)
-6.62
Class (ESOL)
Insoluble
Log S (Ali)
-7.61
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.33
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)
0.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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![CAS 37704-44-2 METHYL 2-HYDROXY-4-OXO-4,6,7,8,9,10-HEXAHYDROPYRIDO[1,2-A]AZEPINE-1-CARBOXYLATE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/37704-44-2.gif)
