Chemoinformaics analysis of Antidesmanol
Molecular Weight | 442.728 | nRot | 0 |
Heavy Atom Molecular Weight | 392.328 | nRig | 27 |
Exact Molecular Weight | 442.381 | nRing | 5 |
Solubility: LogS | -5.835 | nHRing | 0 |
Solubility: LogP | 6.629 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 82 | 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 | 5 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 85.0436 |
nHD | 1 | BPOL | 51.0284 |
QED | 0.423 |
Synth | 4.898 |
Natural Product Likeliness | 2.734 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.993 |
Pgp-sub | 0.001 |
HIA | 0.092 |
CACO-2 | -4.868 |
MDCK | 0.0000117 |
BBB | 0.293 |
PPB | 0.940751 |
VDSS | 1.392 |
FU | 0.0249927 |
CYP1A2-inh | 0.026 |
CYP1A2-sub | 0.313 |
CYP2c19-inh | 0.033 |
CYP2c19-sub | 0.936 |
CYP2c9-inh | 0.128 |
CYP2c9-sub | 0.102 |
CYP2d6-inh | 0.024 |
CYP2d6-sub | 0.186 |
CYP3a4-inh | 0.712 |
CYP3a4-sub | 0.587 |
CL | 20.009 |
T12 | 0.077 |
hERG | 0.679 |
Ames | 0.009 |
ROA | 0.927 |
SkinSen | 0.672 |
Carcinogencity | 0.572 |
EI | 0.021 |
Respiratory | 0.965 |
NR-Aromatase | 0.164 |
Antiviral | No |
Prediction | 0.791992 |