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CAS 144978-82-5 TYRPHOSTIN A48 molecular structure lightbox
CAS RN: 144978-82-5

TYRPHOSTIN A48

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260420 5mg / 25mg / 100mg / 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS144978-82-5
  • Purity/Analytical Methods: >99.0%
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144978-82-5 / (3Z)-2-amino-4-(4-hydroxyphenyl)buta-1,3-diene-1,1,3-tricarbonitrile

Standard CAS: 144978-82-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
144978-82-5
Multi CAS
No
Molecular Formula
C13H8N4O
Molecular Weight
236.230000
Exact Mass
236.069811
SMILES
C1=CC(=CC=C1/C=C(\C#N)/C(=C(C#N)C#N)N)O
InChI
InChI=1S/C13H8N4O/c14-6-10(13(17)11(7-15)8-16)5-9-1-3-12(18)4-2-9/h1-5,18H,17H2/b10-5+
InChIKey
DXVJRTIPBNBLLB-BJMVGYQFSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
64.14
TPSA
117.62

LogP / Solubility

WLOGP
1.56
MLOGP
1.38
XLogP3
0.9
Consensus LogP
1.28
Log S (ESOL)
-2.4
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.62
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.73
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.05

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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