Chemoinformaics analysis of (3S,4AR,5S,6AR,6AS,6BR,8AR,10R,11S,12AR,14BS)-3,5,10,11-TETRAHYDROXY-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 | 504.708 | nRot | 1 |
Heavy Atom Molecular Weight | 456.324 | nRig | 13 |
Exact Molecular Weight | 504.345 | nRing | 5 |
Solubility: LogS | -1.241 | nHRing | 0 |
Solubility: LogP | -1.232 | No. of Aliphatic Rings | 5 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 84 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | 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 | 6 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 86.9181 |
nHD | 5 | BPOL | 49.0219 |
QED | 0.325 |
Synth | 3.741 |
Natural Product Likeliness | 1.925 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.595 |
HIA | 0.878 |
CACO-2 | -6.411 |
MDCK | 0.000138299 |
BBB | 0.638 |
PPB | 0.246292 |
VDSS | 0.366 |
FU | 0.716774 |
CYP1A2-inh | 0.024 |
CYP1A2-sub | 0.023 |
CYP2c19-inh | 0.01 |
CYP2c19-sub | 0.04 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.065 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.104 |
CYP3a4-inh | 0.017 |
CYP3a4-sub | 0.004 |
CL | 1.874 |
T12 | 0.901 |
hERG | 0.043 |
Ames | 0.081 |
ROA | 0.029 |
SkinSen | 0.038 |
Carcinogencity | 0.015 |
EI | 0.013 |
Respiratory | 0.044 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.565593 |