Chemoinformaics analysis of Cincassiol-D-1
Molecular Weight | 352.471 | nRot | 2 |
Heavy Atom Molecular Weight | 320.215 | nRig | 19 |
Exact Molecular Weight | 352.225 | nRing | 5 |
Solubility: LogS | -3.065 | nHRing | 1 |
Solubility: LogP | 1.612 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 5 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 58.7474 |
nHD | 4 | BPOL | 33.8386 |
QED | 0.601 |
Synth | 6.738 |
Natural Product Likeliness | 2.826 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.035 |
Pgp-sub | 0.002 |
HIA | 0.171 |
CACO-2 | -5.019 |
MDCK | 0.0000586 |
BBB | 0.981 |
PPB | 0.46951 |
VDSS | 1.134 |
FU | 0.519544 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.869 |
CYP2c19-inh | 0.009 |
CYP2c19-sub | 0.862 |
CYP2c9-inh | 0.023 |
CYP2c9-sub | 0.082 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.182 |
CYP3a4-inh | 0.118 |
CYP3a4-sub | 0.513 |
CL | 11.674 |
T12 | 0.115 |
hERG | 0.049 |
Ames | 0.046 |
ROA | 0.923 |
SkinSen | 0.13 |
Carcinogencity | 0.036 |
EI | 0.008 |
Respiratory | 0.469 |
NR-Aromatase | 0.882 |
Antiviral | Yes |
Prediction | 0.574117 |