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CAS 1175526-27-8 AM-211 molecular structure lightbox
CAS RN: 1175526-27-8

AM-211

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5 package records5 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
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  • Product code: starshine_CAS1175526-27-8
  • Purity/Analytical Methods: >99.0%
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1175526-27-8 / 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid

AM-211 | AM211 | SZB129M7SZ

Standard CAS: 1175526-27-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1175526-27-8
Multi CAS
No
Molecular Formula
C27H27F3N2O4
Molecular Weight
500.500000
Exact Mass
500.192292
SMILES
CCN(CC1=C(C=CC(=C1)C(F)(F)F)C2=C(C=CC(=C2)CC(=O)O)OC)C(=O)NCC3=CC=CC=C3
InChI
InChI=1S/C27H27F3N2O4/c1-3-32(26(35)31-16-18-7-5-4-6-8-18)17-20-15-21(27(28,29)30)10-11-22(20)23-13-19(14-25(33)34)9-12-24(23)36-2/h4-13,15H,3,14,16-17H2,1-2H3,(H,31,35)(H,33,34)
InChIKey
OPXIRFWNLBDKQB-UHFFFAOYSA-N
Synonyms
AM-211 AM211 SZB129M7SZ DTXSID80151807 AM211 cpd

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
18
Fraction Csp3
0.26
Rotatable bonds
9
H-bond acceptors
3
H-bond donors
2
Molar refractivity
129.53
TPSA
78.87

LogP / Solubility

WLOGP
5.74
MLOGP
5.09
XLogP3
4.9
Consensus LogP
5.24
Log S (ESOL)
-6.34
Class (ESOL)
Insoluble
Log S (Ali)
-7.81
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.76
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.7

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
4

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