CAS RN: 1459-39-8
cycloheptanecarboxamide
Product Availability
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3 package records0 with current stock2 grade groups
- Product code: starshine_CAS1459-39-8
- Purity/Analytical Methods: >99.0%
1459-39-8 / cycloheptanecarboxamide
Basic Information
CAS
1459-39-8
Multi CAS
No
Molecular Formula
C8H15NO
Molecular Weight
141.210000
Exact Mass
141.115364
SMILES
C1CCCC(CC1)C(=O)N
InChI
InChI=1S/C8H15NO/c9-8(10)7-5-3-1-2-4-6-7/h7H,1-6H2,(H2,9,10)
InChIKey
QJVFPOMUIKCQED-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.88
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
40.39
TPSA
43.09
LogP / Solubility
WLOGP
1.44
MLOGP
1.26
XLogP3
1.8
Consensus LogP
1.5
Log S (ESOL)
-1.56
Class (ESOL)
Soluble
Log S (Ali)
-1.76
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.89
Class (SILICOS-IT)
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)
-2.56
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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