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CAS 1253584-84-7 5-[2,4-Dihydroxy-6-(4-nitrophenoxy)phenyl]-N-(1-methyl-4-piperidinyl)-3-isoxazolecarboxamide molecular structure lightbox
CAS RN: 1253584-84-7

5-[2,4-Dihydroxy-6-(4-nitrophenoxy)phenyl]-N-(1-methyl-4-piperidinyl)-3-isoxazolecarboxamide

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  • Product code: starshine_CAS1253584-84-7
  • Purity/Analytical Methods: >99.0%
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1253584-84-7 / 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-(1-methylpiperidin-4-yl)-1,2-oxazole-3-carboxamide

Standard CAS: 1253584-84-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1253584-84-7
Multi CAS
No
Molecular Formula
C22H22N4O7
Molecular Weight
454.400000
Exact Mass
454.148849
SMILES
CN1CCC(CC1)NC(=O)C2=NOC(=C2)C3=C(C=C(C=C3OC4=CC=C(C=C4)[N+](=O)[O-])O)O
InChI
InChI=1S/C22H22N4O7/c1-25-8-6-13(7-9-25)23-22(29)17-12-20(33-24-17)21-18(28)10-15(27)11-19(21)32-16-4-2-14(3-5-16)26(30)31/h2-5,10-13,27-28H,6-9H2,1H3,(H,23,29)
InChIKey
YLQODGGPIHWTHR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
17
Fraction Csp3
0.27
Rotatable bonds
6
H-bond acceptors
9
H-bond donors
3
Molar refractivity
116.42
TPSA
151.2

LogP / Solubility

WLOGP
3.28
MLOGP
2.91
XLogP3
2.9
Consensus LogP
3.03
Log S (ESOL)
-4.71
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.65
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.05
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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