CAS RN: 848057-98-7
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- Product code: starshine_CAS848057-98-7
- Purity/Analytical Methods: >99.0%
848057-98-7 / 5-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]furan-2-carboxamide
Basic Information
CAS
848057-98-7
Multi CAS
No
Molecular Formula
C17F3H17N2O3
Molecular Weight
354.320000
Exact Mass
354.119127
InChI
InChI=1S/C17H17F3N2O3/c1-11-2-5-15(25-11)16(23)21-13-10-12(17(18,19)20)3-4-14(13)22-6-8-24-9-7-22/h2-5,10H,6-9H2,1H3,(H,21,23)
InChIKey
FZCPNRVICXFZJR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
11
Fraction Csp3
0.35
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
85.87
TPSA
54.71
LogP / Solubility
WLOGP
3.7
MLOGP
3.27
XLogP3
3.2
Consensus LogP
3.39
Log S (ESOL)
-4.49
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.13
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.39
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)
-2.26
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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