Chemoinformaics analysis of Woodfordin I
Molecular Weight | 1737.19 | nRot | 9 |
Heavy Atom Molecular Weight | 1684.78 | nRig | 97 |
Exact Molecular Weight | 1736.16 | nRing | 12 |
Solubility: LogS | -2.318 | nHRing | 3 |
Solubility: LogP | 1.589 | No. of Aliphatic Rings | 3 |
Acid Count | 1 | No. of Aromatic Rings | 9 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 176 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 124 | No. of Aromatic Carbocycles | 9 |
nHetero | 49 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 6 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 75 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 54 |
No. of Oxygen atom | 49 | No. of Arom Bond | 54 |
nHA | 48 | APOL | 199.221 |
nHD | 27 | BPOL | 80.8108 |
QED | 0.043 |
Synth | 8.327 |
Natural Product Likeliness | 0.772 |
NR-PPAR-gamma | 0.002 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.044 |
Pgp-sub | 0 |
HIA | 1 |
CACO-2 | -7.889 |
MDCK | 0.00000289 |
BBB | 0 |
PPB | 0.881748 |
VDSS | -0.171 |
FU | 3.17216 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.003 |
CYP2c9-inh | 0.062 |
CYP2c9-sub | 0.001 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.01 |
CYP3a4-inh | 0 |
CYP3a4-sub | 0 |
CL | 6.771 |
T12 | 0.994 |
hERG | 0.001 |
Ames | 0.008 |
ROA | 0 |
SkinSen | 0.966 |
Carcinogencity | 0 |
EI | 0.96 |
Respiratory | 0 |
NR-Aromatase | 0.049 |
Antiviral | Yes |
Prediction | 0.706605 |