Chemoinformaics analysis of Amorpha-4,7(11)-diene
Molecular Weight | 272.476 | nRot | 0 |
Heavy Atom Molecular Weight | 240.22 | nRig | 1 |
Exact Molecular Weight | 272.25 | nRing | 4 |
Solubility: LogS | -4.149 | nHRing | 0 |
Solubility: LogP | 4.116 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 54.7374 |
nHD | 0 | BPOL | 32.1026 |
QED | 0.429 |
Synth | 1.681 |
Natural Product Likeliness | 0.175 |
NR-PPAR-gamma | 0.043 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.776 |
Pgp-sub | 0.007 |
HIA | 0.002 |
CACO-2 | -4.416 |
MDCK | 0.0000258 |
BBB | 0.821 |
PPB | 0.928497 |
VDSS | 0.552 |
FU | 0.0876402 |
CYP1A2-inh | 0.979 |
CYP1A2-sub | 0.46 |
CYP2c19-inh | 0.779 |
CYP2c19-sub | 0.276 |
CYP2c9-inh | 0.582 |
CYP2c9-sub | 0.828 |
CYP2d6-inh | 0.036 |
CYP2d6-sub | 0.111 |
CYP3a4-inh | 0.168 |
CYP3a4-sub | 0.146 |
CL | 10.796 |
T12 | 0.686 |
hERG | 0.11 |
Ames | 0.006 |
ROA | 0.06 |
SkinSen | 0.888 |
Carcinogencity | 0.181 |
EI | 0.984 |
Respiratory | 0.392 |
NR-Aromatase | 0.023 |
Antiviral | No |
Prediction | 0.658441 |