Chemoinformaics analysis of (4aS,6bR,10R,11R,12aR,14aS)-10-hydroxy-11-(4-hydroxybenzoyl)oxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid
Molecular Weight | 592.817 | nRot | 3 |
Heavy Atom Molecular Weight | 540.401 | nRig | 2 |
Exact Molecular Weight | 592.376 | nRing | 6 |
Solubility: LogS | 0.272 | nHRing | 0 |
Solubility: LogP | -0.595 | No. of Aliphatic Rings | 5 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 95 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 37 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 6 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 101.275 |
nHD | 3 | BPOL | 55.6388 |
QED | 0.583 |
Synth | 2.725 |
Natural Product Likeliness | 2.028 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.002 |
HIA | 0.008 |
CACO-2 | -4.95 |
MDCK | 0.00042517 |
BBB | 0.683 |
PPB | 0.179108 |
VDSS | 0.562 |
FU | 0.848371 |
CYP1A2-inh | 0.023 |
CYP1A2-sub | 0.053 |
CYP2c19-inh | 0.013 |
CYP2c19-sub | 0.134 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.07 |
CYP2d6-inh | 0.099 |
CYP2d6-sub | 0.188 |
CYP3a4-inh | 0.017 |
CYP3a4-sub | 0.172 |
CL | 2.902 |
T12 | 0.934 |
hERG | 0.015 |
Ames | 0.335 |
ROA | 0.011 |
SkinSen | 0.207 |
Carcinogencity | 0.628 |
EI | 0.237 |
Respiratory | 0.01 |
NR-Aromatase | 0.003 |
Antiviral | Yes |
Prediction | 0.80767 |