CAS RN: 58880-19-6

Trichostatin A

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  • Product code: ICTT2477
  • Purity/Analytical Methods: >98.0%(HPLC)
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58880-19-6 / 7-[4-(dimethylamino)phenyl]-N-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dienamide

Standard CAS: 58880-19-6 Multi CAS: Yes

Basic Information

CAS
58880-19-6
Multi CAS
Yes
Molecular Formula
C17H22N2O3
Molecular Weight
302.370000
Exact Mass
302.163043
InChI
InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)
InChIKey
RTKIYFITIVXBLE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
87.09
TPSA
69.64

LogP / Solubility

WLOGP
2.58
MLOGP
2.28
XLogP3
2.7
Consensus LogP
2.52
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.9
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.49
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.73

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
3

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