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CAS 24159-07-7 Febrifugine, Analytical reference molecular structure lightbox
CAS RN: 24159-07-7

Febrifugine, Analytical reference

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  • Product code: LINF889644
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24159-07-7 / 3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one

Standard CAS: 24159-07-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
24159-07-7
Multi CAS
No
Molecular Formula
C16H19N3O3
Molecular Weight
301.340000
Exact Mass
301.142641
SMILES
C1C[C@H]([C@@H](NC1)CC(=O)CN2C=NC3=CC=CC=C3C2=O)O
InChI
InChI=1S/C16H19N3O3/c20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22/h1-2,4-5,10,14-15,17,21H,3,6-9H2/t14-,15+/m0/s1
InChIKey
FWVHWDSCPKXMDB-LSDHHAIUSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
10
Fraction Csp3
0.44
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
2
Molar refractivity
82.66
TPSA
84.22

LogP / Solubility

WLOGP
0.47
MLOGP
0.42
XLogP3
0.1
Consensus LogP
0.33
Log S (ESOL)
-2.08
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.37
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.49
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.23

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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