Chemoinformaics analysis of (4AS,6AR,6AS,6BR,8AR,12AR,14BS)-2,2,6A,6B,9,9,12A-HEPTAMETHYL-10-OXO-3,4,5,6,6A,7,8,8A,11,12,13,14B-DODECAHYDRO-1H-PICENE-4A-CARBOXYLIC ACID
Molecular Weight | 454.695 | nRot | 1 |
Heavy Atom Molecular Weight | 408.327 | nRig | 12 |
Exact Molecular Weight | 454.345 | nRing | 5 |
Solubility: LogS | -3.003 | nHRing | 0 |
Solubility: LogP | -0.908 | No. of Aliphatic Rings | 5 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 79 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 83.1785 |
nHD | 1 | BPOL | 47.8835 |
QED | 0.449 |
Synth | 2.856 |
Natural Product Likeliness | -0.501 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.45 |
HIA | 0.973 |
CACO-2 | -5.444 |
MDCK | 0.00000694 |
BBB | 0.03 |
PPB | 0.139038 |
VDSS | 0.548 |
FU | 0.743268 |
CYP1A2-inh | 0.029 |
CYP1A2-sub | 0.976 |
CYP2c19-inh | 0.036 |
CYP2c19-sub | 0.049 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.065 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.014 |
CYP3a4-inh | 0.015 |
CYP3a4-sub | 0.299 |
CL | 8.279 |
T12 | 0.952 |
hERG | 0.018 |
Ames | 0.055 |
ROA | 0.998 |
SkinSen | 0.334 |
Carcinogencity | 0.113 |
EI | 0.95 |
Respiratory | 0.981 |
NR-Aromatase | 0.008 |
Antiviral | Yes |
Prediction | 0.568721 |