Chemoinformaics analysis of Isoconessine
Molecular Weight | 356.598 | nRot | 1 |
Heavy Atom Molecular Weight | 316.278 | nRig | 24 |
Exact Molecular Weight | 356.319 | nRing | 5 |
Solubility: LogS | -3.967 | nHRing | 1 |
Solubility: LogP | 4.206 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 66 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 24 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 68.9517 |
nHD | 0 | BPOL | 43.5483 |
QED | 0.613 |
Synth | 5.252 |
Natural Product Likeliness | 1.621 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.84 |
Pgp-sub | 0.003 |
HIA | 0.009 |
CACO-2 | -5.193 |
MDCK | 0.00000739 |
BBB | 0.741 |
PPB | 0.638713 |
VDSS | 2.362 |
FU | 0.287795 |
CYP1A2-inh | 0.015 |
CYP1A2-sub | 0.115 |
CYP2c19-inh | 0.014 |
CYP2c19-sub | 0.992 |
CYP2c9-inh | 0.013 |
CYP2c9-sub | 0.054 |
CYP2d6-inh | 0.625 |
CYP2d6-sub | 0.946 |
CYP3a4-inh | 0.037 |
CYP3a4-sub | 0.9 |
CL | 18.11 |
T12 | 0.029 |
hERG | 0.274 |
Ames | 0.013 |
ROA | 0.117 |
SkinSen | 0.024 |
Carcinogencity | 0.153 |
EI | 0.006 |
Respiratory | 0.986 |
NR-Aromatase | 0.002 |
Antiviral | No |
Prediction | 0.751342 |