CAS RN: 250601-04-8
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260611 | 1mg / 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS250601-04-8
- Purity/Analytical Methods: >99.0%
250601-04-8 / (4E)-4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-4-phenylbutanoic acid
Basic Information
CAS
250601-04-8
Multi CAS
No
Molecular Formula
C28H26N2O5
Molecular Weight
470.500000
Exact Mass
470.184172
SMILES
CC1=C(N=C(O1)C2=CC=CC=C2)COC3=CC=C(C=C3)CO/N=C(\CCC(=O)O)/C4=CC=CC=C4
InChI
InChI=1S/C28H26N2O5/c1-20-26(29-28(35-20)23-10-6-3-7-11-23)19-33-24-14-12-21(13-15-24)18-34-30-25(16-17-27(31)32)22-8-4-2-5-9-22/h2-15H,16-19H2,1H3,(H,31,32)/b30-25+
InChIKey
ULVDFHLHKNJICZ-QCWLDUFUSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
23
Fraction Csp3
0.18
Rotatable bonds
11
H-bond acceptors
6
H-bond donors
1
Molar refractivity
132.09
TPSA
94.15
LogP / Solubility
WLOGP
6.01
MLOGP
5.33
XLogP3
5.1
Consensus LogP
5.48
Log S (ESOL)
-6.31
Class (ESOL)
Insoluble
Log S (Ali)
-7.76
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.03
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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