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CAS 194282-66-1 ethyl 2-amino-4-(4-chlorophenyl)-6-(hydroxymethyl)-8-oxo-4,8-dihydropyrano[3,2-b]pyran-3-carboxylate molecular structure lightbox
CAS RN: 194282-66-1

ethyl 2-amino-4-(4-chlorophenyl)-6-(hydroxymethyl)-8-oxo-4,8-dihydropyrano[3,2-b]pyran-3-carboxylate

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Batchno.20260625 5mg / 10mg / 25mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS194282-66-1
  • Purity/Analytical Methods: >99.0%
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194282-66-1 / ethyl 2-amino-4-(4-chlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate

Standard CAS: 194282-66-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
194282-66-1
Multi CAS
No
Molecular Formula
C18H16ClNO6
Molecular Weight
377.800000
Exact Mass
377.066615
SMILES
CCOC(=O)C1=C(OC2=C(C1C3=CC=C(C=C3)Cl)OC(=CC2=O)CO)N
InChI
InChI=1S/C18H16ClNO6/c1-2-24-18(23)14-13(9-3-5-10(19)6-4-9)16-15(26-17(14)20)12(22)7-11(8-21)25-16/h3-7,13,21H,2,8,20H2,1H3
InChIKey
PZMAVCPAPLFDKJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.22
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
2
Molar refractivity
92.67
TPSA
111.99

LogP / Solubility

WLOGP
2.04
MLOGP
1.82
XLogP3
2
Consensus LogP
1.95
Log S (ESOL)
-3.55
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.13
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.29
Class (SILICOS-IT)
Slightly soluble

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
No
Log Kp (skin permeation)
-3.57

Drug-likeness / Medicinal Chemistry

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

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