9000-65-1 / ethane
Basic Information
CAS
9000-65-1
Multi CAS
No
Molecular Formula
C10H30
Molecular Weight
150.350000
Exact Mass
150.234751
InChI
InChI=1S/5C2H6/c5*1-2/h5*1-2H3
InChIKey
OVZPZOMOENCEFN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
1
Molar refractivity
56.74
TPSA
0.0000
LogP / Solubility
WLOGP
5.13
MLOGP
4.51
XLogP3
5.13
Consensus LogP
4.92
Log S (ESOL)
-4
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.9
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
0.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
