Chemoinformaics analysis of Lanosta-7,24-dien-3-one
Molecular Weight | 440.712 | nRot | 4 |
Heavy Atom Molecular Weight | 392.328 | nRig | 22 |
Exact Molecular Weight | 440.365 | nRing | 4 |
Solubility: LogS | -6.105 | nHRing | 0 |
Solubility: LogP | 7.105 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 80 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | 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 | 83.7101 |
nHD | 1 | BPOL | 49.0219 |
QED | 0.459 |
Synth | 4.818 |
Natural Product Likeliness | 3.745 |
NR-PPAR-gamma | 0.079 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.267 |
Pgp-sub | 0 |
HIA | 0.014 |
CACO-2 | -4.832 |
MDCK | 0.00000927 |
BBB | 0.987 |
PPB | 0.99491 |
VDSS | 1.536 |
FU | 0.0230329 |
CYP1A2-inh | 0.024 |
CYP1A2-sub | 0.585 |
CYP2c19-inh | 0.1 |
CYP2c19-sub | 0.969 |
CYP2c9-inh | 0.197 |
CYP2c9-sub | 0.859 |
CYP2d6-inh | 0.029 |
CYP2d6-sub | 0.388 |
CYP3a4-inh | 0.527 |
CYP3a4-sub | 0.652 |
CL | 19.701 |
T12 | 0.024 |
hERG | 0.005 |
Ames | 0.013 |
ROA | 0.375 |
SkinSen | 0.013 |
Carcinogencity | 0.133 |
EI | 0.016 |
Respiratory | 0.976 |
NR-Aromatase | 0.586 |
Antiviral | No |
Prediction | 0.647765 |