Chemoinformaics analysis of (1S,4R,5R,6R,7S,11R,13S,14R,16S,17S,18S,19R)-4,5,16,17-TETRAHYDROXY-6,14,18-TRIMETHYL-3,10-DIOXAPENTACYCLO[9.8.0.01,7.04,19.013,18]NONADECAN-9-ONE
Molecular Weight | 382.453 | nRot | 0 |
Heavy Atom Molecular Weight | 352.213 | nRig | 24 |
Exact Molecular Weight | 382.199 | nRing | 5 |
Solubility: LogS | -3.662 | nHRing | 2 |
Solubility: LogP | 0.866 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 20 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 59.0178 |
nHD | 4 | BPOL | 34.4362 |
QED | 0.437 |
Synth | 6.565 |
Natural Product Likeliness | 3.648 |
NR-PPAR-gamma | 0.043 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.033 |
Pgp-sub | 0.957 |
HIA | 0.694 |
CACO-2 | -5.163 |
MDCK | 0.0000931 |
BBB | 0.949 |
PPB | 0.535365 |
VDSS | 1.49 |
FU | 0.448638 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.38 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.474 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.11 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.188 |
CYP3a4-inh | 0.02 |
CYP3a4-sub | 0.147 |
CL | 6.043 |
T12 | 0.149 |
hERG | 0.012 |
Ames | 0.042 |
ROA | 0.196 |
SkinSen | 0.021 |
Carcinogencity | 0.024 |
EI | 0.006 |
Respiratory | 0.685 |
NR-Aromatase | 0.006 |
Antiviral | Yes |
Prediction | 0.560972 |