CAS RN: 1198153-15-9
UR 1102
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS1198153-15-9
- Purity/Analytical Methods: >99.0%
1198153-15-9 / (3,5-dibromo-4-hydroxyphenyl)-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl)methanone
Epaminurad | UR-1102 | 0YP1ME85GH
Basic Information
CAS
1198153-15-9
Multi CAS
No
Molecular Formula
C14H10Br2N2O3
Molecular Weight
414.050000
Exact Mass
413.903770
SMILES
C1COC2=C(N1C(=O)C3=CC(=C(C(=C3)Br)O)Br)C=NC=C2
InChI
InChI=1S/C14H10Br2N2O3/c15-9-5-8(6-10(16)13(9)19)14(20)18-3-4-21-12-1-2-17-7-11(12)18/h1-2,5-7,19H,3-4H2
InChIKey
ZMVGQIIOXCGAFV-UHFFFAOYSA-N
Synonyms
Epaminurad
UR-1102
0YP1ME85GH
(3,5-Dibromo-4-hydroxyphenyl)(2,3-dihydro-4H-pyrido(4,3-b)-1,4-oxazin-4-yl)methanone
Methanone, (3,5-dibromo-4-hydroxyphenyl)(2,3-dihydro-4H-pyrido(4,3-b)-1,4-oxazin-4-yl)-
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
84.92
TPSA
62.66
LogP / Solubility
WLOGP
3.35
MLOGP
2.97
XLogP3
2.6
Consensus LogP
2.97
Log S (ESOL)
-4.88
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.37
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.25
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.87
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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