CAS RN: 489402-47-3
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- Product code: starshine_CAS489402-47-3
- Purity/Analytical Methods: >99.0%
489402-47-3 / (1S,2R,4R)-N-(2,4,6-trimethylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
Basic Information
CAS
489402-47-3
Multi CAS
Yes
Molecular Formula
C17H23NO
Molecular Weight
257.370000
Exact Mass
257.177964
InChI
InChI=1S/C17H23NO/c1-10-6-11(2)16(12(3)7-10)18-17(19)15-9-13-4-5-14(15)8-13/h6-7,13-15H,4-5,8-9H2,1-3H3,(H,18,19)
InChIKey
SIQGKPGBLYKQBB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
78.22
TPSA
29.1
LogP / Solubility
WLOGP
3.99
MLOGP
3.52
XLogP3
4.2
Consensus LogP
3.9
Log S (ESOL)
-4.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.55
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.88
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5
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