Chemoinformaics analysis of URALENOL
Molecular Weight | 370.357 | nRot | 3 |
Heavy Atom Molecular Weight | 352.213 | nRig | 19 |
Exact Molecular Weight | 370.105 | nRing | 3 |
Solubility: LogS | -3.451 | nHRing | 1 |
Solubility: LogP | 4.08 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 7 | No. of Arom Bond | 17 |
nHA | 7 | APOL | 51.0163 |
nHD | 5 | BPOL | 20.6617 |
QED | 0.352 |
Synth | 2.932 |
Natural Product Likeliness | 2.126 |
NR-PPAR-gamma | 0.974 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.017 |
Pgp-sub | 0.118 |
HIA | 0.023 |
CACO-2 | -5.135 |
MDCK | 0.0000105 |
BBB | 0.005 |
PPB | 0.946389 |
VDSS | 0.66 |
FU | 0.0719992 |
CYP1A2-inh | 0.921 |
CYP1A2-sub | 0.136 |
CYP2c19-inh | 0.194 |
CYP2c19-sub | 0.045 |
CYP2c9-inh | 0.715 |
CYP2c9-sub | 0.421 |
CYP2d6-inh | 0.709 |
CYP2d6-sub | 0.18 |
CYP3a4-inh | 0.273 |
CYP3a4-sub | 0.053 |
CL | 7.967 |
T12 | 0.912 |
hERG | 0.049 |
Ames | 0.414 |
ROA | 0.086 |
SkinSen | 0.935 |
Carcinogencity | 0.042 |
EI | 0.915 |
Respiratory | 0.091 |
NR-Aromatase | 0.912 |
Antiviral | Yes |
Prediction | 0.976013 |