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CAS 133550-35-3 Tyrphostin AG 494 molecular structure lightbox
CAS RN: 133550-35-3

Tyrphostin AG 494

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5 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250807 100mg Out of stock Inquiry
Batchno.20251125 10mg In stock Shanghai Inquiry
Batchno.20260220 1mg In stock Shanghai Inquiry
Batchno.20251031 50mg Out of stock Inquiry
Batchno.20260623 5mg In stock Shanghai, Wuhan Inquiry
  • Product code: ICTA2704
  • Purity/Analytical Methods: >98.0%(HPLC)(N)
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133550-35-3 / (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-phenylprop-2-enamide

Standard CAS: 133550-35-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
133550-35-3
Multi CAS
No
Molecular Formula
C16H12N2O3
Molecular Weight
280.280000
Exact Mass
280.084792
SMILES
C1=CC=C(C=C1)NC(=O)/C(=C/C2=CC(=C(C=C2)O)O)/C#N
InChI
InChI=1S/C16H12N2O3/c17-10-12(8-11-6-7-14(19)15(20)9-11)16(21)18-13-4-2-1-3-5-13/h1-9,19-20H,(H,18,21)/b12-8+
InChIKey
HKHOVJYOELRGMV-XYOKQWHBSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
3
Molar refractivity
78.43
TPSA
93.35

LogP / Solubility

WLOGP
2.64
MLOGP
2.34
XLogP3
2.7
Consensus LogP
2.56
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.77
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.04
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.55

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

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P316, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, P405, and P501

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