Chemoinformaics analysis of 3,4-DIMETHOXYPHENANTHRENE-2,7-DIOL
Molecular Weight | 270.284 | nRot | 2 |
Heavy Atom Molecular Weight | 256.172 | nRig | 16 |
Exact Molecular Weight | 270.089 | nRing | 3 |
Solubility: LogS | -3.661 | nHRing | 0 |
Solubility: LogP | 3.324 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 3 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 14 |
No. of Oxygen atom | 4 | No. of Arom Bond | 16 |
nHA | 4 | APOL | 39.2631 |
nHD | 2 | BPOL | 17.5169 |
QED | 0.7 |
Synth | 2.284 |
Natural Product Likeliness | 1.337 |
NR-PPAR-gamma | 0.904 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.01 |
HIA | 0.008 |
CACO-2 | -4.862 |
MDCK | 0.0000226 |
BBB | 0.027 |
PPB | 0.954011 |
VDSS | 0.521 |
FU | 0.0638812 |
CYP1A2-inh | 0.983 |
CYP1A2-sub | 0.937 |
CYP2c19-inh | 0.572 |
CYP2c19-sub | 0.139 |
CYP2c9-inh | 0.512 |
CYP2c9-sub | 0.935 |
CYP2d6-inh | 0.73 |
CYP2d6-sub | 0.887 |
CYP3a4-inh | 0.571 |
CYP3a4-sub | 0.207 |
CL | 11.917 |
T12 | 0.694 |
hERG | 0.127 |
Ames | 0.749 |
ROA | 0.324 |
SkinSen | 0.95 |
Carcinogencity | 0.571 |
EI | 0.969 |
Respiratory | 0.701 |
NR-Aromatase | 0.478 |
Antiviral | Yes |
Prediction | 0.710222 |