CAS RN: 1173715-42-8
hDHODH-IN-1
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260609 | 1mg / 5mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1173715-42-8
- Purity/Analytical Methods: >99.0%
1173715-42-8 / (Z)-2-cyano-3-hydroxy-N-(4-phenylphenyl)but-2-enamide
(2z)-N-Biphenyl-4-Yl-2-Cyano-3-Hydroxybut-2-Enamide | RefChem:399181 | hDHODH-IN-1
Basic Information
CAS
1173715-42-8
Multi CAS
Yes
Molecular Formula
C17H14N2O2
Molecular Weight
278.300000
Exact Mass
278.105528
SMILES
C/C(=C(\C#N)/C(=O)NC1=CC=C(C=C1)C2=CC=CC=C2)/O
InChI
InChI=1S/C17H14N2O2/c1-12(20)16(11-18)17(21)19-15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10,20H,1H3,(H,19,21)/b16-12-
InChIKey
MUVPBAIVOHJDOC-VBKFSLOCSA-N
Synonyms
(2z)-N-Biphenyl-4-Yl-2-Cyano-3-Hydroxybut-2-Enamide
RefChem:399181
hDHODH-IN-1
(Z)-2-cyano-3-hydroxy-N-(4-phenylphenyl)but-2-enamide
N-([1,1'-Biphenyl]-4-yl)-2-cyano-3-hydroxybut-2-enamide
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.06
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
81.45
TPSA
73.12
LogP / Solubility
WLOGP
3.65
MLOGP
3.22
XLogP3
4
Consensus LogP
3.62
Log S (ESOL)
-4.09
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.86
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.83
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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