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CAS 133550-30-8 Tyrphostin AG 490 molecular structure lightbox
CAS RN: 133550-30-8

Tyrphostin AG 490

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13 package records12 with current stock4 grade groups
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Batchno.20260330 50mg / 250mg / 1g / 5g Confirm by inquiry Shanghai, Shandong 8-10 business days Inquiry
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  • Product code: ICTT2962
  • Purity/Analytical Methods: >98.0%(T)(HPLC)
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133550-30-8 / (E)-N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide

Standard CAS: 133550-30-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
133550-30-8
Multi CAS
No
Molecular Formula
C17H14N2O3
Molecular Weight
294.300000
Exact Mass
294.100442
SMILES
C1=CC=C(C=C1)CNC(=O)/C(=C/C2=CC(=C(C=C2)O)O)/C#N
InChI
InChI=1S/C17H14N2O3/c18-10-14(8-13-6-7-15(20)16(21)9-13)17(22)19-11-12-4-2-1-3-5-12/h1-9,20-21H,11H2,(H,19,22)/b14-8+
InChIKey
TUCIOBMMDDOEMM-RIYZIHGNSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.06
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
3
Molar refractivity
81.65
TPSA
93.35

LogP / Solubility

WLOGP
2.32
MLOGP
2.05
XLogP3
2.4
Consensus LogP
2.26
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.65
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.98
Class (SILICOS-IT)
Poorly 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)
-2.87

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 Environmental Hazard
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H400 (97.4%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P264, P270, P273, P301+P316, P321, P330, P391, P405, and P501

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