Chemoinformaics analysis of 3?-isodihydrocadambine
Molecular Weight | 546.573 | nRot | 5 |
Heavy Atom Molecular Weight | 512.301 | nRig | 32 |
Exact Molecular Weight | 546.221 | nRing | 6 |
Solubility: LogS | -1.591 | nHRing | 5 |
Solubility: LogP | -0.29 | 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 | 0.262 |
Synth | 4.929 |
Natural Product Likeliness | 1.87 |
NR-PPAR-gamma | 0.003 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.077 |
HIA | 0.923 |
CACO-2 | -5.994 |
MDCK | 0.000129766 |
BBB | 0.642 |
PPB | 0.447157 |
VDSS | 0.771 |
FU | 0.485157 |
CYP1A2-inh | 0.018 |
CYP1A2-sub | 0.088 |
CYP2c19-inh | 0.01 |
CYP2c19-sub | 0.238 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.332 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.551 |
CYP3a4-inh | 0.025 |
CYP3a4-sub | 0.803 |
CL | 1.63 |
T12 | 0.362 |
hERG | 0.381 |
Ames | 0.543 |
ROA | 0.929 |
SkinSen | 0.026 |
Carcinogencity | 0.957 |
EI | 0.005 |
Respiratory | 0.964 |
NR-Aromatase | 0.001 |
Antiviral | Yes |
Prediction | 0.833106 |