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CAS 202057-76-9 manitimus molecular structure lightbox
CAS RN: 202057-76-9

manitimus

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Batchno.20250620 1mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS202057-76-9
  • Purity/Analytical Methods: >99.0%
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202057-76-9 / (Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]hept-2-en-6-ynamide

Standard CAS: 202057-76-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
202057-76-9
Multi CAS
No
Molecular Formula
C15H11F3N2O2
Molecular Weight
308.250000
Exact Mass
308.077262
SMILES
C#CCC/C(=C(\C#N)/C(=O)NC1=CC=C(C=C1)C(F)(F)F)/O
InChI
InChI=1S/C15H11F3N2O2/c1-2-3-4-13(21)12(9-19)14(22)20-11-7-5-10(6-8-11)15(16,17)18/h1,5-8,21H,3-4H2,(H,20,22)/b13-12-
InChIKey
IRELROQHIPLASX-SEYXRHQNSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
73.41
TPSA
73.12

LogP / Solubility

WLOGP
3.39
MLOGP
3
XLogP3
3.7
Consensus LogP
3.36
Log S (ESOL)
-3.83
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.96
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.19

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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