CAS RN: 1416258-16-6
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250312 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1416258-16-6
- Purity/Analytical Methods: >99.0%
1416258-16-6 / 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
Basic Information
CAS
1416258-16-6
Multi CAS
No
Molecular Formula
C25H27NO4
Molecular Weight
405.500000
Exact Mass
405.194008
SMILES
CC1=NC2=CC=CC=C2C(=C1C(C(=O)O)OC(C)(C)C)C3=CC4=C(C=C3)OCCC4
InChI
InChI=1S/C25H27NO4/c1-15-21(23(24(27)28)30-25(2,3)4)22(18-9-5-6-10-19(18)26-15)17-11-12-20-16(14-17)8-7-13-29-20/h5-6,9-12,14,23H,7-8,13H2,1-4H3,(H,27,28)
InChIKey
ZFERZAMPQIXCPM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
16
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
116.95
TPSA
68.65
LogP / Solubility
WLOGP
5.48
MLOGP
4.84
XLogP3
5
Consensus LogP
5.11
Log S (ESOL)
-5.93
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.84
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)
-1.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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