Chemoinformaics analysis of Geniconitine
Molecular Weight | 571.711 | nRot | 8 |
Heavy Atom Molecular Weight | 526.351 | nRig | 31 |
Exact Molecular Weight | 571.315 | nRing | 7 |
Solubility: LogS | -4.305 | nHRing | 1 |
Solubility: LogP | 2.25 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 86 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 1 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 7 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 45 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 32 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 8 | No. of Arom Bond | 6 |
nHA | 9 | APOL | 90.9617 |
nHD | 2 | BPOL | 56.4023 |
QED | 0.455 |
Synth | 6.932 |
Natural Product Likeliness | 2.871 |
NR-PPAR-gamma | 0.001 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.998 |
Pgp-sub | 0.123 |
HIA | 0.773 |
CACO-2 | -5.146 |
MDCK | 0.000051 |
BBB | 0.429 |
PPB | 0.294615 |
VDSS | 3.104 |
FU | 0.297334 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.86 |
CYP2c19-inh | 0.006 |
CYP2c19-sub | 0.88 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.062 |
CYP2d6-inh | 0.128 |
CYP2d6-sub | 0.839 |
CYP3a4-inh | 0.363 |
CYP3a4-sub | 0.579 |
CL | 13.62 |
T12 | 0.011 |
hERG | 0.467 |
Ames | 0.063 |
ROA | 0.542 |
SkinSen | 0.015 |
Carcinogencity | 0.012 |
EI | 0.004 |
Respiratory | 0.973 |
NR-Aromatase | 0.101 |
Antiviral | Yes |
Prediction | 0.840796 |