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CAS RN: 1407521-66-7
p-Chloro-M-Xylenol-d6
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1407521-66-7
- Purity/Analytical Methods: >99.0%
1407521-66-7 / 4-chloro-3,5-bis(trideuteriomethyl)phenol
Basic Information
CAS
1407521-66-7
Multi CAS
No
Molecular Formula
C8H9ClO
Molecular Weight
162.640000
Exact Mass
162.071853
SMILES
[2H]C([2H])([2H])C1=CC(=CC(=C1Cl)C([2H])([2H])[2H])O
InChI
InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3/i1D3,2D3
InChIKey
OSDLLIBGSJNGJE-WFGJKAKNSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.25
H-bond acceptors
1
H-bond donors
1
Molar refractivity
42.59
TPSA
20.23
LogP / Solubility
WLOGP
2.66
MLOGP
2.34
XLogP3
2
Consensus LogP
2.33
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.89
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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