CAS RN: 145195-63-7
CIS-ENTACAPONE
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260601 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS145195-63-7
- Purity/Analytical Methods: >99.0%
145195-63-7 / (Z)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide
Basic Information
CAS
145195-63-7
Multi CAS
No
Molecular Formula
C14H15N3O5
Molecular Weight
305.290000
Exact Mass
305.101171
SMILES
CCN(CC)C(=O)/C(=C\C1=CC(=C(C(=C1)O)O)[N+](=O)[O-])/C#N
InChI
InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5-
InChIKey
JRURYQJSLYLRLN-YHYXMXQVSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
2
Molar refractivity
77.94
TPSA
127.7
LogP / Solubility
WLOGP
1.78
MLOGP
1.58
XLogP3
2.1
Consensus LogP
1.82
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.72
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.32
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
Yes
Synthetic Accessibility
2.5
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