Chemoinformaics analysis of (+)-Alpha-Cyperone
Molecular Weight | 218.34 | nRot | 1 |
Heavy Atom Molecular Weight | 196.164 | nRig | 13 |
Exact Molecular Weight | 218.167 | nRing | 2 |
Solubility: LogS | -3.887 | nHRing | 0 |
Solubility: LogP | 3.325 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 22 | 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 | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 40.5214 |
nHD | 0 | BPOL | 22.9386 |
QED | 0.61 |
Synth | 4.443 |
Natural Product Likeliness | 2.474 |
NR-PPAR-gamma | 0.202 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.2 |
Pgp-sub | 0.002 |
HIA | 0.005 |
CACO-2 | -4.574 |
MDCK | 0.0000178 |
BBB | 0.958 |
PPB | 0.82726 |
VDSS | 2.355 |
FU | 0.111737 |
CYP1A2-inh | 0.062 |
CYP1A2-sub | 0.865 |
CYP2c19-inh | 0.079 |
CYP2c19-sub | 0.918 |
CYP2c9-inh | 0.074 |
CYP2c9-sub | 0.233 |
CYP2d6-inh | 0.047 |
CYP2d6-sub | 0.836 |
CYP3a4-inh | 0.474 |
CYP3a4-sub | 0.562 |
CL | 6.425 |
T12 | 0.366 |
hERG | 0.001 |
Ames | 0.045 |
ROA | 0.41 |
SkinSen | 0.027 |
Carcinogencity | 0.905 |
EI | 0.077 |
Respiratory | 0.969 |
NR-Aromatase | 0.439 |
Antiviral | Yes |
Prediction | 0.870764 |