CAS RN: 75513-72-3
ETH 1117
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS75513-72-3
- Purity/Analytical Methods: >99.0%
75513-72-3 / N,N'-diheptyl-N,N'-dimethylbutanediamide
Basic Information
CAS
75513-72-3
Multi CAS
No
Molecular Formula
C20H40N2O2
Molecular Weight
340.500000
Exact Mass
340.308979
InChI
InChI=1S/C20H40N2O2/c1-5-7-9-11-13-17-21(3)19(23)15-16-20(24)22(4)18-14-12-10-8-6-2/h5-18H2,1-4H3
InChIKey
CBEVANLIGJVSHZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Fraction Csp3
0.9
Rotatable bonds
15
H-bond acceptors
2
Molar refractivity
102.03
TPSA
40.62
LogP / Solubility
WLOGP
4.62
MLOGP
4.09
XLogP3
4.8
Consensus LogP
4.5
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.69
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.51
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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