CAS RN: 791587-67-2
cFMS-IN-2
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS791587-67-2
- Purity/Analytical Methods: >99.0%
791587-67-2 / 5-cyano-N-[5-(hydroxymethyl)-2-(4-methylpiperidin-1-yl)phenyl]furan-2-carboxamide
Basic Information
CAS
791587-67-2
Multi CAS
No
Molecular Formula
C19H21N3O3
Molecular Weight
339.400000
Exact Mass
339.158292
InChI
InChI=1S/C19H21N3O3/c1-13-6-8-22(9-7-13)17-4-2-14(12-23)10-16(17)21-19(24)18-5-3-15(11-20)25-18/h2-5,10,13,23H,6-9,12H2,1H3,(H,21,24)
InChIKey
NNPCFFIJVKYGHR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
11
Fraction Csp3
0.37
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
94.35
TPSA
89.5
LogP / Solubility
WLOGP
3.13
MLOGP
2.77
XLogP3
2.7
Consensus LogP
2.87
Log S (ESOL)
-3.98
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.95
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)
-2.57
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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