Chemoinformaics analysis of (7R,8S)-8-(4-Hydroxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-7,8-dihydronaphthalen-2-ol
Molecular Weight | 326.392 | nRot | 3 |
Heavy Atom Molecular Weight | 304.216 | nRig | 17 |
Exact Molecular Weight | 326.152 | nRing | 3 |
Solubility: LogS | -4.682 | nHRing | 0 |
Solubility: LogP | 4.025 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 51.2774 |
nHD | 2 | BPOL | 25.5426 |
QED | 0.909 |
Synth | 3.707 |
Natural Product Likeliness | 0.906 |
NR-PPAR-gamma | 0.191 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.01 |
Pgp-sub | 0.018 |
HIA | 0.006 |
CACO-2 | -4.821 |
MDCK | 0.0000179 |
BBB | 0.043 |
PPB | 0.982546 |
VDSS | 1.097 |
FU | 0.0137624 |
CYP1A2-inh | 0.958 |
CYP1A2-sub | 0.947 |
CYP2c19-inh | 0.479 |
CYP2c19-sub | 0.681 |
CYP2c9-inh | 0.744 |
CYP2c9-sub | 0.91 |
CYP2d6-inh | 0.892 |
CYP2d6-sub | 0.884 |
CYP3a4-inh | 0.738 |
CYP3a4-sub | 0.68 |
CL | 11.576 |
T12 | 0.638 |
hERG | 0.138 |
Ames | 0.339 |
ROA | 0.209 |
SkinSen | 0.963 |
Carcinogencity | 0.229 |
EI | 0.816 |
Respiratory | 0.843 |
NR-Aromatase | 0.871 |
Antiviral | Yes |
Prediction | 0.76713 |