Chemoinformaics analysis of 3-Dihydrocadambine
Molecular Weight | 546.573 | nRot | 4 |
Heavy Atom Molecular Weight | 512.301 | nRig | 33 |
Exact Molecular Weight | 546.221 | nRing | 6 |
Solubility: LogS | -2.151 | nHRing | 5 |
Solubility: LogP | 0.655 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 73 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 39 | No. of Aromatic Carbocycles | 1 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 27 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 9 |
No. of Oxygen atom | 10 | No. of Arom Bond | 10 |
nHA | 11 | APOL | 77.981 |
nHD | 6 | BPOL | 44.201 |
QED | 0.268 |
Synth | 4.871 |
Natural Product Likeliness | 1.803 |
NR-PPAR-gamma | 0.003 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.766 |
HIA | 0.859 |
CACO-2 | -6.193 |
MDCK | 0.000067 |
BBB | 0.289 |
PPB | 0.479112 |
VDSS | 0.504 |
FU | 0.400963 |
CYP1A2-inh | 0.046 |
CYP1A2-sub | 0.645 |
CYP2c19-inh | 0.024 |
CYP2c19-sub | 0.492 |
CYP2c9-inh | 0.008 |
CYP2c9-sub | 0.118 |
CYP2d6-inh | 0.023 |
CYP2d6-sub | 0.365 |
CYP3a4-inh | 0.017 |
CYP3a4-sub | 0.384 |
CL | 2.03 |
T12 | 0.877 |
hERG | 0.368 |
Ames | 0.18 |
ROA | 0.566 |
SkinSen | 0.271 |
Carcinogencity | 0.945 |
EI | 0.013 |
Respiratory | 0.986 |
NR-Aromatase | 0.006 |
Antiviral | Yes |
Prediction | 0.822458 |