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CAS 1918143-53-9 ABBV-2222 (GLPG2222) molecular structure lightbox
CAS RN: 1918143-53-9

ABBV-2222 (GLPG2222)

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  • Product code: starshine_CAS1918143-53-9
  • Purity/Analytical Methods: >99.0%
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1918143-53-9 / 4-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-(difluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoic acid

Standard CAS: 1918143-53-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1918143-53-9
Multi CAS
No
Molecular Formula
C28H21F4NO7
Molecular Weight
559.500000
Exact Mass
559.125415
SMILES
C1CC1(C2=CC3=C(C=C2)OC(O3)(F)F)C(=O)N[C@@H]4C[C@@H](OC5=C4C=CC(=C5)OC(F)F)C6=CC=C(C=C6)C(=O)O
InChI
InChI=1S/C28H21F4NO7/c29-26(30)37-17-6-7-18-19(13-21(38-22(18)12-17)14-1-3-15(4-2-14)24(34)35)33-25(36)27(9-10-27)16-5-8-20-23(11-16)40-28(31,32)39-20/h1-8,11-12,19,21,26H,9-10,13H2,(H,33,36)(H,34,35)/t19-,21-/m1/s1
InChIKey
QVDYQHXNAQHIKH-TZIWHRDSSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
18
Fraction Csp3
0.29
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
2
Molar refractivity
128.9
TPSA
103.32

LogP / Solubility

WLOGP
5.72
MLOGP
5.08
XLogP3
5.7
Consensus LogP
5.5
Log S (ESOL)
-6.78
Class (ESOL)
Insoluble
Log S (Ali)
-8.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.88
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.07

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
6.5

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