CAS RN: 1094048-77-7
I-OME-AG 538
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251217 | 5mg / 25mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1094048-77-7
- Purity/Analytical Methods: >99.0%
1094048-77-7 / (E)-2-(3,4-dihydroxybenzoyl)-3-(4-hydroxy-3-iodo-5-methoxyphenyl)prop-2-enenitrile
2-(3,4-dihydroxybenzoyl)-3-(4-hydroxy-3-iodo-5-methoxyphenyl)prop-2-enenitrile | 2-[(3,4-dihydroxyphenyl)-oxomethyl]-3-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-propenenitrile | SCHEMBL18045517
Basic Information
CAS
1094048-77-7
Multi CAS
Yes
Molecular Formula
C17H12INO5
Molecular Weight
437.180000
Exact Mass
436.976020
SMILES
COC1=C(C(=CC(=C1)/C=C(\C#N)/C(=O)C2=CC(=C(C=C2)O)O)I)O
InChI
InChI=1S/C17H12INO5/c1-24-15-6-9(5-12(18)17(15)23)4-11(8-19)16(22)10-2-3-13(20)14(21)7-10/h2-7,20-21,23H,1H3/b11-4+
InChIKey
HSRMHXWCTRFVHK-NYYWCZLTSA-N
Synonyms
2-(3,4-dihydroxybenzoyl)-3-(4-hydroxy-3-iodo-5-methoxyphenyl)prop-2-enenitrile
2-[(3,4-dihydroxyphenyl)-oxomethyl]-3-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-propenenitrile
SCHEMBL18045517
HMS3372E12
Q27164335
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.06
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
3
Molar refractivity
95.07
TPSA
110.78
LogP / Solubility
WLOGP
3.21
MLOGP
2.85
XLogP3
3.2
Consensus LogP
3.09
Log S (ESOL)
-4.68
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.46
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.64
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.11
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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