CAS RN: 865273-97-8

ERAP1-IN-1

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  • Product code: starshine_CAS865273-97-8
  • Purity/Analytical Methods: >99.0%
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865273-97-8 / 4-methoxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid

Standard CAS: 865273-97-8 Multi CAS: Yes

Basic Information

CAS
865273-97-8
Multi CAS
Yes
Molecular Formula
C20F3H21N2O5S
Molecular Weight
458.500000
Exact Mass
458.112327
InChI
InChI=1S/C20H21F3N2O5S/c1-30-17-8-5-13(19(26)27)11-18(17)31(28,29)24-15-12-14(20(21,22)23)6-7-16(15)25-9-3-2-4-10-25/h5-8,11-12,24H,2-4,9-10H2,1H3,(H,26,27)
InChIKey
NDYXAJZYGMHQDN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
2
Molar refractivity
108.27
TPSA
95.94

LogP / Solubility

WLOGP
4.2
MLOGP
3.73
XLogP3
3.8
Consensus LogP
3.91
Log S (ESOL)
-5.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.35
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.85
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)
-2.53

Drug-likeness / Medicinal Chemistry

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

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