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CAS 136831-48-6 Tyrphostin RG 13022 molecular structure lightbox
CAS RN: 136831-48-6

Tyrphostin RG 13022

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7 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260103 100mg Out of stock Inquiry
Batchno.20260127 10mg Out of stock Inquiry
Batchno.20251116 1g Out of stock Inquiry
Batchno.20260609 1mg In stock Wuhan Inquiry
Batchno.20250112 250mg Out of stock Inquiry
Batchno.20250715 50mg Out of stock Inquiry
Batchno.20250501 5mg In stock Wuhan Inquiry
  • Product code: ICTT3575
  • Purity/Analytical Methods: >98.0%(GC)
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136831-48-6 / (Z)-3-(3,4-dimethoxyphenyl)-2-pyridin-3-ylprop-2-enenitrile

Standard CAS: 136831-48-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
136831-48-6
Multi CAS
No
Molecular Formula
C16H14N2O2
Molecular Weight
266.290000
Exact Mass
266.105528
SMILES
COC1=C(C=C(C=C1)/C=C(\C#N)/C2=CN=CC=C2)OC
InChI
InChI=1S/C16H14N2O2/c1-19-15-6-5-12(9-16(15)20-2)8-14(10-17)13-4-3-7-18-11-13/h3-9,11H,1-2H3/b14-8+
InChIKey
DBGZNJVTHYFQJI-RIYZIHGNSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
77.27
TPSA
55.14

LogP / Solubility

WLOGP
3.16
MLOGP
2.79
XLogP3
2.6
Consensus LogP
2.85
Log S (ESOL)
-3.66
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.03
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.5
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)
-2.1

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
1.5

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