Chemoinformaics analysis of TOTAROL
Molecular Weight | 286.459 | nRot | 1 |
Heavy Atom Molecular Weight | 256.219 | nRig | 16 |
Exact Molecular Weight | 286.23 | nRing | 3 |
Solubility: LogS | -6.191 | nHRing | 0 |
Solubility: LogP | 6.108 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 1 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 1 | No. of Arom Bond | 6 |
nHA | 1 | APOL | 54.2058 |
nHD | 1 | BPOL | 30.0962 |
QED | 0.718 |
Synth | 3.436 |
Natural Product Likeliness | 2.366 |
NR-PPAR-gamma | 0.877 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.85 |
Pgp-sub | 0 |
HIA | 0.017 |
CACO-2 | -4.932 |
MDCK | 0.0000119 |
BBB | 0.369 |
PPB | 0.991032 |
VDSS | 3.832 |
FU | 0.0177258 |
CYP1A2-inh | 0.216 |
CYP1A2-sub | 0.874 |
CYP2c19-inh | 0.48 |
CYP2c19-sub | 0.944 |
CYP2c9-inh | 0.208 |
CYP2c9-sub | 0.948 |
CYP2d6-inh | 0.509 |
CYP2d6-sub | 0.906 |
CYP3a4-inh | 0.29 |
CYP3a4-sub | 0.448 |
CL | 4.061 |
T12 | 0.068 |
hERG | 0.01 |
Ames | 0.043 |
ROA | 0.217 |
SkinSen | 0.852 |
Carcinogencity | 0.028 |
EI | 0.923 |
Respiratory | 0.892 |
NR-Aromatase | 0.853 |
Antiviral | No |
Prediction | 0.826593 |