Chemoinformaics analysis of (E,6R)-6-[(1S,3R,6R,8R,11S,12S,15R,16R)-6-HYDROXY-7,7,12,16-TETRAMETHYL-15-PENTACYCLO[9.7.0.01,3.03,8.012,16]OCTADECANYL]-2-METHYLHEPT-2-ENOIC ACID
Molecular Weight | 456.711 | nRot | 5 |
Heavy Atom Molecular Weight | 408.327 | nRig | 1 |
Exact Molecular Weight | 456.36 | nRing | 5 |
Solubility: LogS | -7.266 | nHRing | 0 |
Solubility: LogP | 12.704 | No. of Aliphatic Rings | 5 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 81 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 84.5121 |
nHD | 2 | BPOL | 49.0219 |
QED | 0.111 |
Synth | 1.718 |
Natural Product Likeliness | 0.21 |
NR-PPAR-gamma | 0.915 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.006 |
CACO-2 | -5.283 |
MDCK | 0.0000032 |
BBB | 0.002 |
PPB | 1.0059 |
VDSS | 2.792 |
FU | 0.00427598 |
CYP1A2-inh | 0.04 |
CYP1A2-sub | 0.123 |
CYP2c19-inh | 0.103 |
CYP2c19-sub | 0.045 |
CYP2c9-inh | 0.017 |
CYP2c9-sub | 0.997 |
CYP2d6-inh | 0.039 |
CYP2d6-sub | 0.013 |
CYP3a4-inh | 0.069 |
CYP3a4-sub | 0.003 |
CL | 2.889 |
T12 | 0.066 |
hERG | 0.403 |
Ames | 0.005 |
ROA | 0.006 |
SkinSen | 0.973 |
Carcinogencity | 0.018 |
EI | 0.909 |
Respiratory | 0.621 |
NR-Aromatase | 0.093 |
Antiviral | No |
Prediction | 0.758763 |