CAS RN: 65678-07-1

TYRPHOSTIN AG 1024

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  • Product code: starshine_CAS65678-07-1
  • Purity/Analytical Methods: >99.0%
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65678-07-1 / 2-[(3-bromo-5-tert-butyl-4-hydroxyphenyl)methylidene]propanedinitrile

Standard CAS: 65678-07-1 Multi CAS: Yes

Basic Information

CAS
65678-07-1
Multi CAS
Yes
Molecular Formula
BC14H13ORn2
Molecular Weight
305.170000
Exact Mass
304.021130
InChI
InChI=1S/C14H13BrN2O/c1-14(2,3)11-5-9(4-10(7-16)8-17)6-12(15)13(11)18/h4-6,18H,1-3H3
InChIKey
ABBADGFSRBWENF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
73.71
TPSA
67.81

LogP / Solubility

WLOGP
3.88
MLOGP
3.43
XLogP3
4
Consensus LogP
3.77
Log S (ESOL)
-4.36
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.87
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.99
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.82

Drug-likeness / Medicinal Chemistry

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

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