Chemoinformaics analysis of (4AS,6AR,6AS,6BR,8AS,12AS,14BS)-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLIC ACID
Molecular Weight | 440.712 | nRot | 1 |
Heavy Atom Molecular Weight | 392.328 | nRig | 23 |
Exact Molecular Weight | 440.365 | nRing | 5 |
Solubility: LogS | -4.932 | nHRing | 0 |
Solubility: LogP | 6.259 | No. of Aliphatic Rings | 5 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 80 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 48 | 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 | 2 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 83.7101 |
nHD | 1 | BPOL | 49.0219 |
QED | 0.341 |
Synth | 4.601 |
Natural Product Likeliness | 3.377 |
NR-PPAR-gamma | 0.845 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.333 |
Pgp-sub | 0 |
HIA | 0.012 |
CACO-2 | -5.203 |
MDCK | 0.0000119 |
BBB | 0.127 |
PPB | 0.94675 |
VDSS | 0.92 |
FU | 0.0143105 |
CYP1A2-inh | 0.013 |
CYP1A2-sub | 0.807 |
CYP2c19-inh | 0.077 |
CYP2c19-sub | 0.954 |
CYP2c9-inh | 0.2 |
CYP2c9-sub | 0.93 |
CYP2d6-inh | 0.042 |
CYP2d6-sub | 0.749 |
CYP3a4-inh | 0.161 |
CYP3a4-sub | 0.24 |
CL | 6.694 |
T12 | 0.087 |
hERG | 0.017 |
Ames | 0.014 |
ROA | 0.029 |
SkinSen | 0.029 |
Carcinogencity | 0.055 |
EI | 0.076 |
Respiratory | 0.961 |
NR-Aromatase | 0.542 |
Antiviral | No |
Prediction | 0.813349 |