Chemoinformaics analysis of (1r,2r,6r,7r,8s,11s,12r)-2,6,8,12-tetrahydroxy-3,7,11-trimethyl-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-14-one
Molecular Weight | 366.454 | nRot | 1 |
Heavy Atom Molecular Weight | 336.214 | nRig | 19 |
Exact Molecular Weight | 366.204 | nRing | 4 |
Solubility: LogS | -3.631 | nHRing | 1 |
Solubility: LogP | 2.205 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 58.2158 |
nHD | 4 | BPOL | 32.7002 |
QED | 0.408 |
Synth | 5.955 |
Natural Product Likeliness | 2.828 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.793 |
HIA | 0.541 |
CACO-2 | -5.681 |
MDCK | 0.0000179 |
BBB | 0.954 |
PPB | 0.843484 |
VDSS | 1.027 |
FU | 0.139094 |
CYP1A2-inh | 0.018 |
CYP1A2-sub | 0.798 |
CYP2c19-inh | 0.022 |
CYP2c19-sub | 0.84 |
CYP2c9-inh | 0.021 |
CYP2c9-sub | 0.04 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.11 |
CYP3a4-inh | 0.064 |
CYP3a4-sub | 0.904 |
CL | 3.683 |
T12 | 0.013 |
hERG | 0.035 |
Ames | 0.094 |
ROA | 0.602 |
SkinSen | 0.274 |
Carcinogencity | 0.948 |
EI | 0.008 |
Respiratory | 0.946 |
NR-Aromatase | 0.968 |
Antiviral | Yes |
Prediction | 0.633757 |