Chemoinformaics analysis of 7-Dehydroabietanone
Molecular Weight | 284.443 | nRot | 1 |
Heavy Atom Molecular Weight | 256.219 | nRig | 17 |
Exact Molecular Weight | 284.214 | nRing | 3 |
Solubility: LogS | -6.601 | nHRing | 0 |
Solubility: LogP | 6.062 | 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 | 0.667 |
Synth | 3.331 |
Natural Product Likeliness | 1.962 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.982 |
Pgp-sub | 0 |
HIA | 0.01 |
CACO-2 | -4.85 |
MDCK | 0.0000127 |
BBB | 0.096 |
PPB | 0.967671 |
VDSS | 0.67 |
FU | 0.0446569 |
CYP1A2-inh | 0.269 |
CYP1A2-sub | 0.777 |
CYP2c19-inh | 0.592 |
CYP2c19-sub | 0.911 |
CYP2c9-inh | 0.455 |
CYP2c9-sub | 0.512 |
CYP2d6-inh | 0.53 |
CYP2d6-sub | 0.401 |
CYP3a4-inh | 0.52 |
CYP3a4-sub | 0.54 |
CL | 7.005 |
T12 | 0.029 |
hERG | 0.026 |
Ames | 0.025 |
ROA | 0.422 |
SkinSen | 0.204 |
Carcinogencity | 0.271 |
EI | 0.891 |
Respiratory | 0.952 |
NR-Aromatase | 0.108 |
Antiviral | No |
Prediction | 0.819458 |