CAS RN: 1345675-02-6
ETP46464
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11 package records7 with current stock4 grade groups
- Product code: starshine_CAS1345675-02-6
- Purity/Analytical Methods: >99.0%
1345675-02-6 / 2-methyl-2-[4-(2-oxo-9-quinolin-3-yl-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)phenyl]propanenitrile
Basic Information
CAS
1345675-02-6
Multi CAS
No
Molecular Formula
C30H22N4O2
Molecular Weight
470.500000
Exact Mass
470.174276
SMILES
CC(C)(C#N)C1=CC=C(C=C1)N2C3=C4C=C(C=CC4=NC=C3COC2=O)C5=CC6=CC=CC=C6N=C5
InChI
InChI=1S/C30H22N4O2/c1-30(2,18-31)23-8-10-24(11-9-23)34-28-22(17-36-29(34)35)16-33-27-12-7-19(14-25(27)28)21-13-20-5-3-4-6-26(20)32-15-21/h3-16H,17H2,1-2H3
InChIKey
DPLMXAYKJZOTKO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
26
Fraction Csp3
0.13
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
139.88
TPSA
79.11
LogP / Solubility
WLOGP
7.04
MLOGP
6.23
XLogP3
5.6
Consensus LogP
6.29
Log S (ESOL)
-7.53
Class (ESOL)
Insoluble
Log S (Ali)
-8.5
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.92
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5
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![CAS 1345681-52-8 L-Ornithinamide, N-[[2-[2-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)ethoxy]ethoxy]carbonyl]-L-valyl-N5-(aminocarbonyl)-N-[4-[[[(4-nitrophenoxy)carbonyl]oxy]methyl]phenyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1345681-52-8.gif)
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![CAS 1345681-72-2 Benzamide, N-[2-[[(1S)-1-(chloromethyl)-1,2-dihydro-5-hydroxy-9-methyl-3H-benz[e]indol-3-yl]carbonyl]imidazo[1,2-a]pyridin-6-yl]-4-(methoxymethoxy)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1345681-72-2.gif)