Chemoinformaics analysis of (4as,10as)-7-hydroxy-1,1,4a-trimethyl-8-propan-2-yl-3,4,10,10a-tetrahydro-2h-phenanthren-9-one
Molecular Weight | 300.442 | nRot | 1 |
Heavy Atom Molecular Weight | 272.218 | nRig | 17 |
Exact Molecular Weight | 300.209 | nRing | 3 |
Solubility: LogS | -5.833 | nHRing | 0 |
Solubility: LogP | 5.178 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 28 | 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 | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 53.6742 |
nHD | 1 | BPOL | 28.9578 |
QED | 0.775 |
Synth | 3.644 |
Natural Product Likeliness | 2.16 |
NR-PPAR-gamma | 0.735 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.958 |
Pgp-sub | 0 |
HIA | 0.016 |
CACO-2 | -4.884 |
MDCK | 0.0000167 |
BBB | 0.201 |
PPB | 0.971622 |
VDSS | 1.302 |
FU | 0.045556 |
CYP1A2-inh | 0.501 |
CYP1A2-sub | 0.849 |
CYP2c19-inh | 0.67 |
CYP2c19-sub | 0.87 |
CYP2c9-inh | 0.525 |
CYP2c9-sub | 0.905 |
CYP2d6-inh | 0.745 |
CYP2d6-sub | 0.633 |
CYP3a4-inh | 0.547 |
CYP3a4-sub | 0.453 |
CL | 5.174 |
T12 | 0.051 |
hERG | 0.021 |
Ames | 0.115 |
ROA | 0.642 |
SkinSen | 0.459 |
Carcinogencity | 0.521 |
EI | 0.921 |
Respiratory | 0.961 |
NR-Aromatase | 0.737 |
Antiviral | No |
Prediction | 0.752449 |