Chemoinformaics analysis of Tomentonone
Molecular Weight | 382.456 | nRot | 4 |
Heavy Atom Molecular Weight | 356.248 | nRig | 20 |
Exact Molecular Weight | 382.178 | nRing | 3 |
Solubility: LogS | -3.172 | nHRing | 1 |
Solubility: LogP | 4.93 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 28 | 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 | 0 |
No. of Carbon atom | 23 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 5 | No. of Arom Bond | 11 |
nHA | 5 | APOL | 59.7566 |
nHD | 2 | BPOL | 29.5554 |
QED | 0.75 |
Synth | 3.433 |
Natural Product Likeliness | 1.781 |
NR-PPAR-gamma | 0.958 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.426 |
Pgp-sub | 0.927 |
HIA | 0.02 |
CACO-2 | -4.782 |
MDCK | 0.0000169 |
BBB | 0.007 |
PPB | 0.933032 |
VDSS | 1.504 |
FU | 0.0741988 |
CYP1A2-inh | 0.924 |
CYP1A2-sub | 0.57 |
CYP2c19-inh | 0.947 |
CYP2c19-sub | 0.18 |
CYP2c9-inh | 0.875 |
CYP2c9-sub | 0.961 |
CYP2d6-inh | 0.862 |
CYP2d6-sub | 0.403 |
CYP3a4-inh | 0.56 |
CYP3a4-sub | 0.16 |
CL | 10.148 |
T12 | 0.721 |
hERG | 0.003 |
Ames | 0.571 |
ROA | 0.777 |
SkinSen | 0.103 |
Carcinogencity | 0.323 |
EI | 0.76 |
Respiratory | 0.914 |
NR-Aromatase | 0.123 |
Antiviral | Yes |
Prediction | 0.674957 |