Chemoinformaics analysis of (1R,2R,3S,6S,7R,9S,10S,11S,13R,14R)-11-(1-HYDROXYPROPAN-2-YL)-3,7,10-TRIMETHYL-15-OXAPENTACYCLO[7.5.1.01,6.07,13.010,14]PENTADECANE-2,6,9,11,13,14-HEXOL
Molecular Weight | 400.468 | nRot | 2 |
Heavy Atom Molecular Weight | 368.212 | nRig | 19 |
Exact Molecular Weight | 400.21 | nRing | 6 |
Solubility: LogS | -2.798 | nHRing | 2 |
Solubility: LogP | -0.087 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 60 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 6 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 20 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 61.1534 |
nHD | 7 | BPOL | 33.8386 |
QED | 0.3 |
Synth | 7.448 |
Natural Product Likeliness | 2.852 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.014 |
Pgp-sub | 0.755 |
HIA | 0.92 |
CACO-2 | -6.275 |
MDCK | 0.0000282 |
BBB | 0.858 |
PPB | 0.271309 |
VDSS | 0.521 |
FU | 0.566486 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.994 |
CYP2c19-inh | 0.011 |
CYP2c19-sub | 0.771 |
CYP2c9-inh | 0.03 |
CYP2c9-sub | 0.023 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.085 |
CYP3a4-inh | 0.029 |
CYP3a4-sub | 0.829 |
CL | 1.769 |
T12 | 0.01 |
hERG | 0.035 |
Ames | 0.721 |
ROA | 0.399 |
SkinSen | 0.938 |
Carcinogencity | 0.966 |
EI | 0.013 |
Respiratory | 0.973 |
NR-Aromatase | 0.99 |
Antiviral | Yes |
Prediction | 0.671051 |