Chemoinformaics analysis of Hexadecahydrocyclobuta[1,2:3,4]dicyclooctene
Molecular Weight | 220.4 | nRot | 0 |
Heavy Atom Molecular Weight | 192.176 | nRig | 18 |
Exact Molecular Weight | 220.219 | nRing | 3 |
Solubility: LogS | -6.829 | nHRing | 0 |
Solubility: LogP | 6.619 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | 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 | 45.3902 |
nHD | 0 | BPOL | 28.0898 |
QED | 0.528 |
Synth | 1.775 |
Natural Product Likeliness | 0.314 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -4.736 |
MDCK | 0.0000123 |
BBB | 0.027 |
PPB | 0.963969 |
VDSS | 3.058 |
FU | 0.00776427 |
CYP1A2-inh | 0.072 |
CYP1A2-sub | 0.233 |
CYP2c19-inh | 0.458 |
CYP2c19-sub | 0.129 |
CYP2c9-inh | 0.17 |
CYP2c9-sub | 0.602 |
CYP2d6-inh | 0.513 |
CYP2d6-sub | 0.08 |
CYP3a4-inh | 0.183 |
CYP3a4-sub | 0.19 |
CL | 5.178 |
T12 | 0.033 |
hERG | 0.089 |
Ames | 0.01 |
ROA | 0.134 |
SkinSen | 0.941 |
Carcinogencity | 0.042 |
EI | 0.987 |
Respiratory | 0.375 |
NR-Aromatase | 0.046 |
Antiviral | Yes |
Prediction | 0.828572 |