Chemoinformaics analysis of Ferruginol
Molecular Weight | 286.459 | nRot | 1 |
Heavy Atom Molecular Weight | 256.219 | nRig | 6 |
Exact Molecular Weight | 286.23 | nRing | 3 |
Solubility: LogS | -1.421 | nHRing | 0 |
Solubility: LogP | 2.545 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 1 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 30 | 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 | 1 | No. of Arom Bond | 6 |
nHA | 1 | APOL | 54.2058 |
nHD | 1 | BPOL | 30.0962 |
QED | 0.603 |
Synth | 1.52 |
Natural Product Likeliness | 0.104 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.013 |
HIA | 0.004 |
CACO-2 | -4.315 |
MDCK | 0.000026 |
BBB | 0.229 |
PPB | 0.721771 |
VDSS | 2.273 |
FU | 0.193475 |
CYP1A2-inh | 0.961 |
CYP1A2-sub | 0.844 |
CYP2c19-inh | 0.681 |
CYP2c19-sub | 0.413 |
CYP2c9-inh | 0.217 |
CYP2c9-sub | 0.738 |
CYP2d6-inh | 0.738 |
CYP2d6-sub | 0.588 |
CYP3a4-inh | 0.097 |
CYP3a4-sub | 0.244 |
CL | 14.393 |
T12 | 0.888 |
hERG | 0.047 |
Ames | 0.028 |
ROA | 0.231 |
SkinSen | 0.875 |
Carcinogencity | 0.209 |
EI | 0.993 |
Respiratory | 0.164 |
NR-Aromatase | 0.006 |
Antiviral | No |
Prediction | 0.829176 |