Chemoinformaics analysis of alpha-Fernenol
Molecular Weight | 426.729 | nRot | 1 |
Heavy Atom Molecular Weight | 376.329 | nRig | 25 |
Exact Molecular Weight | 426.386 | nRing | 5 |
Solubility: LogS | -6.146 | nHRing | 0 |
Solubility: LogP | 7.153 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 81 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 84.2417 |
nHD | 1 | BPOL | 50.1604 |
QED | 0.421 |
Synth | 4.751 |
Natural Product Likeliness | 3.307 |
NR-PPAR-gamma | 0.024 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.377 |
Pgp-sub | 0 |
HIA | 0.009 |
CACO-2 | -4.903 |
MDCK | 0.00000751 |
BBB | 0.664 |
PPB | 0.99673 |
VDSS | 1.773 |
FU | 0.0159372 |
CYP1A2-inh | 0.024 |
CYP1A2-sub | 0.429 |
CYP2c19-inh | 0.065 |
CYP2c19-sub | 0.968 |
CYP2c9-inh | 0.079 |
CYP2c9-sub | 0.283 |
CYP2d6-inh | 0.051 |
CYP2d6-sub | 0.74 |
CYP3a4-inh | 0.141 |
CYP3a4-sub | 0.652 |
CL | 18.462 |
T12 | 0.008 |
hERG | 0.007 |
Ames | 0.017 |
ROA | 0.228 |
SkinSen | 0.057 |
Carcinogencity | 0.023 |
EI | 0.097 |
Respiratory | 0.957 |
NR-Aromatase | 0.551 |
Antiviral | No |
Prediction | 0.725068 |