Chemoinformaics analysis of Dehydroaromadendrene
Molecular Weight | 202.341 | nRot | 0 |
Heavy Atom Molecular Weight | 180.165 | nRig | 13 |
Exact Molecular Weight | 202.172 | nRing | 2 |
Solubility: LogS | -4.804 | nHRing | 0 |
Solubility: LogP | 4.647 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 39.7194 |
nHD | 0 | BPOL | 22.0706 |
QED | 0.502 |
Synth | 5.002 |
Natural Product Likeliness | 2.869 |
NR-PPAR-gamma | 0.229 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.589 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.569 |
MDCK | 0.0000248 |
BBB | 0.187 |
PPB | 0.975767 |
VDSS | 4.45 |
FU | 0.0209073 |
CYP1A2-inh | 0.657 |
CYP1A2-sub | 0.421 |
CYP2c19-inh | 0.477 |
CYP2c19-sub | 0.896 |
CYP2c9-inh | 0.414 |
CYP2c9-sub | 0.718 |
CYP2d6-inh | 0.073 |
CYP2d6-sub | 0.654 |
CYP3a4-inh | 0.152 |
CYP3a4-sub | 0.296 |
CL | 14.053 |
T12 | 0.193 |
hERG | 0.017 |
Ames | 0.008 |
ROA | 0.07 |
SkinSen | 0.761 |
Carcinogencity | 0.844 |
EI | 0.495 |
Respiratory | 0.96 |
NR-Aromatase | 0.073 |
Antiviral | Yes |
Prediction | 0.828764 |