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CAS 168835-90-3 Tyrphostin AG1433 molecular structure lightbox
CAS RN: 168835-90-3

Tyrphostin AG1433

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5 package records0 with current stock1 grade group
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Batchno.20251026 100mg Out of stock Inquiry
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  • Product code: starshine_CAS168835-90-3
  • Purity/Analytical Methods: >99.0%
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168835-90-3 / 4-(6,7-dimethylquinoxalin-2-yl)benzene-1,2-diol

Standard CAS: 168835-90-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
168835-90-3
Multi CAS
No
Molecular Formula
C16H14N2O2
Molecular Weight
266.290000
Exact Mass
266.105528
SMILES
CC1=CC2=NC=C(N=C2C=C1C)C3=CC(=C(C=C3)O)O
InChI
InChI=1S/C16H14N2O2/c1-9-5-12-13(6-10(9)2)18-14(8-17-12)11-3-4-15(19)16(20)7-11/h3-8,19-20H,1-2H3
InChIKey
SMKFYHOKXJUJOT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
16
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
77.78
TPSA
66.24

LogP / Solubility

WLOGP
3.32
MLOGP
2.93
XLogP3
2.9
Consensus LogP
3.05
Log S (ESOL)
-4.11
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.27
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.98

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
1.5

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