Chemoinformaics analysis of Dehydroabietadienal
Molecular Weight | 284.443 | nRot | 2 |
Heavy Atom Molecular Weight | 256.219 | nRig | 13 |
Exact Molecular Weight | 284.214 | nRing | 3 |
Solubility: LogS | -4.119 | nHRing | 0 |
Solubility: LogP | 3.393 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 1 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 1 | No. of Arom Bond | 6 |
nHA | 1 | APOL | 52.8722 |
nHD | 0 | BPOL | 28.9578 |
QED | 0.547 |
Synth | 1.221 |
Natural Product Likeliness | -0.444 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.006 |
Pgp-sub | 0 |
HIA | 0.006 |
CACO-2 | -4.523 |
MDCK | 0.0000279 |
BBB | 0.449 |
PPB | 0.98783 |
VDSS | 0.65 |
FU | 0.0155386 |
CYP1A2-inh | 0.925 |
CYP1A2-sub | 0.133 |
CYP2c19-inh | 0.757 |
CYP2c19-sub | 0.065 |
CYP2c9-inh | 0.6 |
CYP2c9-sub | 0.388 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.097 |
CYP3a4-inh | 0.01 |
CYP3a4-sub | 0.169 |
CL | 8.834 |
T12 | 0.807 |
hERG | 0.076 |
Ames | 0.017 |
ROA | 0.007 |
SkinSen | 0.943 |
Carcinogencity | 0.406 |
EI | 0.991 |
Respiratory | 0.765 |
NR-Aromatase | 0.013 |
Antiviral | No |
Prediction | 0.815684 |