Chemoinformaics analysis of Flabelliformine
Molecular Weight | 354.45 | nRot | 4 |
Heavy Atom Molecular Weight | 328.242 | nRig | 19 |
Exact Molecular Weight | 354.194 | nRing | 3 |
Solubility: LogS | -4.019 | nHRing | 2 |
Solubility: LogP | 3.148 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 9 |
No. of Oxygen atom | 3 | No. of Arom Bond | 10 |
nHA | 3 | APOL | 57.0126 |
nHD | 1 | BPOL | 32.7034 |
QED | 0.83 |
Synth | 3.537 |
Natural Product Likeliness | -0.056 |
NR-PPAR-gamma | 0.258 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.996 |
Pgp-sub | 0.002 |
HIA | 0.005 |
CACO-2 | -4.753 |
MDCK | 0.0000263 |
BBB | 0.85 |
PPB | 0.951406 |
VDSS | 1.02 |
FU | 0.0460074 |
CYP1A2-inh | 0.891 |
CYP1A2-sub | 0.681 |
CYP2c19-inh | 0.852 |
CYP2c19-sub | 0.757 |
CYP2c9-inh | 0.727 |
CYP2c9-sub | 0.319 |
CYP2d6-inh | 0.342 |
CYP2d6-sub | 0.803 |
CYP3a4-inh | 0.675 |
CYP3a4-sub | 0.674 |
CL | 4.121 |
T12 | 0.107 |
hERG | 0.03 |
Ames | 0.561 |
ROA | 0.797 |
SkinSen | 0.445 |
Carcinogencity | 0.45 |
EI | 0.01 |
Respiratory | 0.971 |
NR-Aromatase | 0.778 |
Antiviral | No |
Prediction | 0.583704 |