CAS RN: 22632-06-0
bupicomide
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS22632-06-0
- Purity/Analytical Methods: >99.0%
22632-06-0 / 5-butylpyridine-2-carboxamide
Basic Information
CAS
22632-06-0
Multi CAS
No
Molecular Formula
C10H14N2O
Molecular Weight
178.230000
Exact Mass
178.110613
SMILES
CCCCC1=CN=C(C=C1)C(=O)N
InChI
InChI=1S/C10H14N2O/c1-2-3-4-8-5-6-9(10(11)13)12-7-8/h5-7H,2-4H2,1H3,(H2,11,13)
InChIKey
VKSPIPWLHGKJQO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
51.37
TPSA
55.98
LogP / Solubility
WLOGP
1.52
MLOGP
1.34
XLogP3
1.9
Consensus LogP
1.59
Log S (ESOL)
-1.98
Class (ESOL)
Soluble
Log S (Ali)
-2.12
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.56
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)
-2.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
