Chemoinformaics analysis of Carissone
Molecular Weight | 236.355 | nRot | 1 |
Heavy Atom Molecular Weight | 212.163 | nRig | 12 |
Exact Molecular Weight | 236.178 | nRing | 2 |
Solubility: LogS | -2.279 | nHRing | 0 |
Solubility: LogP | 2.987 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 42.657 |
nHD | 1 | BPOL | 24.945 |
QED | 0.759 |
Synth | 3.884 |
Natural Product Likeliness | 2.682 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.341 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.715 |
MDCK | 0.0000165 |
BBB | 0.137 |
PPB | 0.842613 |
VDSS | 0.616 |
FU | 0.212284 |
CYP1A2-inh | 0.042 |
CYP1A2-sub | 0.536 |
CYP2c19-inh | 0.084 |
CYP2c19-sub | 0.83 |
CYP2c9-inh | 0.114 |
CYP2c9-sub | 0.175 |
CYP2d6-inh | 0.03 |
CYP2d6-sub | 0.101 |
CYP3a4-inh | 0.074 |
CYP3a4-sub | 0.359 |
CL | 8.796 |
T12 | 0.416 |
hERG | 0.014 |
Ames | 0.005 |
ROA | 0.351 |
SkinSen | 0.181 |
Carcinogencity | 0.507 |
EI | 0.296 |
Respiratory | 0.97 |
NR-Aromatase | 0.699 |
Antiviral | Yes |
Prediction | 0.928897 |