CAS RN: 459868-92-9
PF-01367338
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6 package records5 with current stock2 grade groups
- Product code: starshine_CAS459868-92-9
- Purity/Analytical Methods: >99.0%
459868-92-9 / 6-fluoro-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;phosphoric acid
Basic Information
CAS
459868-92-9
Multi CAS
Yes
Molecular Formula
C19FH21N3O5P
Molecular Weight
421.400000
Exact Mass
421.120286
InChI
InChI=1S/C19H18FN3O.H3O4P/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15;1-5(2,3)4/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24);(H3,1,2,3,4)
InChIKey
FCCGJTKEKXUBFZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
15
Fraction Csp3
0.21
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
6
Molar refractivity
106.76
TPSA
134.68
LogP / Solubility
WLOGP
2.05
MLOGP
1.83
XLogP3
2.05
Consensus LogP
1.98
Log S (ESOL)
-3.93
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.46
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.83
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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