CAS RN: 1903-29-3
2-cycloheptylideneacetic acid
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS1903-29-3
- Purity/Analytical Methods: >99.0%
1903-29-3 / 2-cycloheptylideneacetic acid
Basic Information
CAS
1903-29-3
Multi CAS
No
Molecular Formula
C9H14O2
Molecular Weight
154.210000
Exact Mass
154.099380
SMILES
C1CCCC(=CC(=O)O)CC1
InChI
InChI=1S/C9H14O2/c10-9(11)7-8-5-3-1-2-4-6-8/h7H,1-6H2,(H,10,11)
InChIKey
SGRBFWWZPBJZJS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
43.42
TPSA
37.3
LogP / Solubility
WLOGP
2.35
MLOGP
2.06
XLogP3
2.3
Consensus LogP
2.24
Log S (ESOL)
-2.21
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.52
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.73
Class (SILICOS-IT)
Moderately 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)
-1.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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