CAS RN: 2170696-76-9
LysRs-IN-2
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3 package records0 with current stock2 grade groups
- Product code: starshine_CAS2170696-76-9
- Purity/Analytical Methods: >99.0%
2170696-76-9 / N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-6-fluoro-4-oxochromene-2-carboxamide
Basic Information
CAS
2170696-76-9
Multi CAS
No
Molecular Formula
C17H16F3NO4
Molecular Weight
355.310000
Exact Mass
355.103142
SMILES
C1CC(CCC1(CNC(=O)C2=CC(=O)C3=C(O2)C=CC(=C3)F)O)(F)F
InChI
InChI=1S/C17H16F3NO4/c18-10-1-2-13-11(7-10)12(22)8-14(25-13)15(23)21-9-16(24)3-5-17(19,20)6-4-16/h1-2,7-8,24H,3-6,9H2,(H,21,23)
InChIKey
PJBRCGHQNUWERQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
10
Fraction Csp3
0.41
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
83.14
TPSA
79.54
LogP / Solubility
WLOGP
2.6
MLOGP
2.31
XLogP3
2.2
Consensus LogP
2.37
Log S (ESOL)
-3.78
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.35
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.49
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.04
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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