CAS RN: 328076-61-5
Ceranib 1
Product Availability
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5 package records0 with current stock1 grade group
- Product code: starshine_CAS328076-61-5
- Purity/Analytical Methods: >99.0%
328076-61-5 / 3-[3-(4-methoxyphenyl)prop-2-enoyl]-6-methyl-4-phenyl-1H-quinolin-2-one
Basic Information
CAS
328076-61-5
Multi CAS
Yes
Molecular Formula
C26H21NO3
Molecular Weight
395.400000
Exact Mass
395.152144
InChI
InChI=1S/C26H21NO3/c1-17-8-14-22-21(16-17)24(19-6-4-3-5-7-19)25(26(29)27-22)23(28)15-11-18-9-12-20(30-2)13-10-18/h3-16H,1-2H3,(H,27,29)/b15-11+
InChIKey
OJMCCNQNCSCAJV-RVDMUPIBSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
22
Fraction Csp3
0.08
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
121.1
TPSA
59.16
LogP / Solubility
WLOGP
5.41
MLOGP
4.78
XLogP3
4.8
Consensus LogP
5
Log S (ESOL)
-5.91
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.71
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.32
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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