CAS RN: 8015-86-9
COPERNICIA CERIFERA (CARNAUBA) WAX
- Product code: BeautyPersonalHomeCare-3280
8015-86-9 / 2-(ethylsulfonylmethyl)-3-methylquinoxaline
Basic Information
CAS
8015-86-9
Multi CAS
No
Molecular Formula
C12H14N2O2S
Molecular Weight
250.320000
Exact Mass
250.077599
InChI
InChI=1S/C12H14N2O2S/c1-3-17(15,16)8-12-9(2)13-10-6-4-5-7-11(10)14-12/h4-7H,3,8H2,1-2H3
InChIKey
JRZQHJSHQDRSBO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
10
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
67.44
TPSA
59.92
LogP / Solubility
WLOGP
1.87
MLOGP
1.65
XLogP3
1.2
Consensus LogP
1.57
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.2
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
