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CAS 23779-99-9 floctafenine molecular structure lightbox
CAS RN: 23779-99-9

floctafenine

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  • Product code: starshine_CAS23779-99-9
  • Purity/Analytical Methods: >99.0%
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23779-99-9 / 2,3-dihydroxypropyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate

Standard CAS: 23779-99-9 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
23779-99-9
Multi CAS
No
Molecular Formula
C20H17F3N2O4
Molecular Weight
406.400000
Exact Mass
406.114042
SMILES
C1=CC=C(C(=C1)C(=O)OCC(CO)O)NC2=C3C=CC=C(C3=NC=C2)C(F)(F)F
InChI
InChI=1S/C20H17F3N2O4/c21-20(22,23)15-6-3-5-13-17(8-9-24-18(13)15)25-16-7-2-1-4-14(16)19(28)29-11-12(27)10-26/h1-9,12,26-27H,10-11H2,(H,24,25)
InChIKey
APQPGQGAWABJLN-UHFFFAOYSA-N

Physical Properties

Melting Point
179-180

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
16
Fraction Csp3
0.2
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
3
Molar refractivity
99.84
TPSA
91.68

LogP / Solubility

WLOGP
3.51
MLOGP
3.11
XLogP3
3.7
Consensus LogP
3.44
Log S (ESOL)
-4.58
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.42
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.93
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
Yes
Log Kp (skin permeation)
-2.71

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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