Chemoinformaics analysis of O-Isopentenyl Halfordinol
Molecular Weight | 306.365 | nRot | 5 |
Heavy Atom Molecular Weight | 288.221 | nRig | 18 |
Exact Molecular Weight | 306.137 | nRing | 3 |
Solubility: LogS | -3.829 | nHRing | 2 |
Solubility: LogP | 4.843 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 17 |
No. of Oxygen atom | 2 | No. of Arom Bond | 17 |
nHA | 4 | APOL | 47.5363 |
nHD | 0 | BPOL | 23.8097 |
QED | 0.638 |
Synth | 2.291 |
Natural Product Likeliness | -0.404 |
NR-PPAR-gamma | 0.028 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.988 |
Pgp-sub | 0.002 |
HIA | 0.005 |
CACO-2 | -4.485 |
MDCK | 0.0000143 |
BBB | 0.119 |
PPB | 0.965962 |
VDSS | 3.252 |
FU | 0.0468168 |
CYP1A2-inh | 0.976 |
CYP1A2-sub | 0.12 |
CYP2c19-inh | 0.925 |
CYP2c19-sub | 0.064 |
CYP2c9-inh | 0.807 |
CYP2c9-sub | 0.852 |
CYP2d6-inh | 0.696 |
CYP2d6-sub | 0.547 |
CYP3a4-inh | 0.913 |
CYP3a4-sub | 0.2 |
CL | 10.339 |
T12 | 0.1 |
hERG | 0.306 |
Ames | 0.014 |
ROA | 0.071 |
SkinSen | 0.139 |
Carcinogencity | 0.184 |
EI | 0.086 |
Respiratory | 0.187 |
NR-Aromatase | 0.98 |
Antiviral | Yes |
Prediction | 0.818664 |