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CAS 1225278-16-9 DCC-2618 molecular structure lightbox
CAS RN: 1225278-16-9

DCC-2618

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  • Product code: starshine_CAS1225278-16-9
  • Purity/Analytical Methods: >99.0%
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1225278-16-9 / 1-N'-[2,5-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide

Standard CAS: 1225278-16-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1225278-16-9
Multi CAS
No
Molecular Formula
C26H21F2N5O3
Molecular Weight
489.500000
Exact Mass
489.161246
SMILES
CN1C=C(C=N1)C2=NC=CC(=C2)OC3=C(C=C(C(=C3)F)NC(=O)C4(CC4)C(=O)NC5=CC=CC=C5)F
InChI
InChI=1S/C26H21F2N5O3/c1-33-15-16(14-30-33)21-11-18(7-10-29-21)36-23-13-19(27)22(12-20(23)28)32-25(35)26(8-9-26)24(34)31-17-5-3-2-4-6-17/h2-7,10-15H,8-9H2,1H3,(H,31,34)(H,32,35)
InChIKey
WWOXKWLDMLMYQY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
23
Fraction Csp3
0.15
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
2
Molar refractivity
128.24
TPSA
98.14

LogP / Solubility

WLOGP
4.91
MLOGP
4.36
XLogP3
4.2
Consensus LogP
4.49
Log S (ESOL)
-5.98
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.12
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.76
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)
-2.22

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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