CAS RN: 1404559-91-6
BRD4884
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS1404559-91-6
- Purity/Analytical Methods: >99.0%
1404559-91-6 / N-[2-amino-5-(4-fluorophenyl)phenyl]oxane-4-carboxamide
Basic Information
CAS
1404559-91-6
Multi CAS
No
Molecular Formula
C18H19FN2O2
Molecular Weight
314.400000
Exact Mass
314.143056
SMILES
C1COCCC1C(=O)NC2=C(C=CC(=C2)C3=CC=C(C=C3)F)N
InChI
InChI=1S/C18H19FN2O2/c19-15-4-1-12(2-5-15)14-3-6-16(20)17(11-14)21-18(22)13-7-9-23-10-8-13/h1-6,11,13H,7-10,20H2,(H,21,22)
InChIKey
ZFCDNONWGMYBHA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.28
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
88.42
TPSA
64.35
LogP / Solubility
WLOGP
3.44
MLOGP
3.04
XLogP3
2.5
Consensus LogP
2.99
Log S (ESOL)
-4.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.62
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.92
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
No
Log Kp (skin permeation)
-2.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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