CAS RN: 355129-15-6

Eprotirome

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  • Product code: starshine_CAS355129-15-6
  • Purity/Analytical Methods: >99.0%
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355129-15-6 / 3-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-3-oxopropanoic acid

Standard CAS: 355129-15-6 Multi CAS: No

Basic Information

CAS
355129-15-6
Multi CAS
No
Molecular Formula
C18H17BR2NO5
Molecular Weight
487.100000
Exact Mass
486.945300
InChI
InChI=1S/C18H17Br2NO5/c1-9(2)12-7-11(3-4-15(12)22)26-18-13(19)5-10(6-14(18)20)21-16(23)8-17(24)25/h3-7,9,22H,8H2,1-2H3,(H,21,23)(H,24,25)
InChIKey
VPCSYAVXDAUHLT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.22
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
3
Molar refractivity
104.99
TPSA
95.86

LogP / Solubility

WLOGP
5.25
MLOGP
4.65
XLogP3
5
Consensus LogP
4.97
Log S (ESOL)
-6.11
Class (ESOL)
Insoluble
Log S (Ali)
-7.34
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.9
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.97

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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