Chemoinformaics analysis of (8S,9S,10R,13S,14S,17S)-17-ACETYL-10,13-DIMETHYL-1,2,6,7,8,9,11,12,14,15,16,17-DODECAHYDROCYCLOPENTA[A]PHENANTHREN-3-ONE
Molecular Weight | 314.469 | nRot | 1 |
Heavy Atom Molecular Weight | 284.229 | nRig | 19 |
Exact Molecular Weight | 314.225 | nRing | 4 |
Solubility: LogS | -3.535 | nHRing | 0 |
Solubility: LogP | 2.363 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 56.6778 |
nHD | 0 | BPOL | 31.8322 |
QED | 0.544 |
Synth | 2.609 |
Natural Product Likeliness | 1.009 |
NR-PPAR-gamma | 0.962 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.036 |
Pgp-sub | 0 |
HIA | 0.251 |
CACO-2 | -4.869 |
MDCK | 0.0000164 |
BBB | 0.022 |
PPB | 0.995827 |
VDSS | 0.365 |
FU | 0.015814 |
CYP1A2-inh | 0.964 |
CYP1A2-sub | 0.153 |
CYP2c19-inh | 0.081 |
CYP2c19-sub | 0.075 |
CYP2c9-inh | 0.516 |
CYP2c9-sub | 0.437 |
CYP2d6-inh | 0.457 |
CYP2d6-sub | 0.17 |
CYP3a4-inh | 0.194 |
CYP3a4-sub | 0.11 |
CL | 6.282 |
T12 | 0.578 |
hERG | 0.009 |
Ames | 0.81 |
ROA | 0.172 |
SkinSen | 0.872 |
Carcinogencity | 0.66 |
EI | 0.821 |
Respiratory | 0.081 |
NR-Aromatase | 0.509 |
Antiviral | No |
Prediction | 0.678068 |