CAS RN: 874908-44-8
3-CYCLOHEXYL-1H-PYRAZOLE-4-CARBOXYLIC ACID
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS874908-44-8
- Purity/Analytical Methods: >99.0%
874908-44-8 / 5-cyclohexyl-1H-pyrazole-4-carboxylic acid
Basic Information
CAS
874908-44-8
Multi CAS
No
Molecular Formula
C10H14N2O2
Molecular Weight
194.230000
Exact Mass
194.105528
InChI
InChI=1S/C10H14N2O2/c13-10(14)8-6-11-12-9(8)7-4-2-1-3-5-7/h6-7H,1-5H2,(H,11,12)(H,13,14)
InChIKey
MOCBJMTUHWKNAQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.6
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
51.37
TPSA
65.98
LogP / Solubility
WLOGP
2.16
MLOGP
1.9
XLogP3
1.9
Consensus LogP
1.99
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.95
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)
-2.37
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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