Chemoinformaics analysis of (1R)-3,5,5-TRIMETHYL-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-TETRAMETHYL-18-[(1R)-2,6,6-TRIMETHYLCYCLOHEX-2-EN-1-YL]OCTADECA-1,3,5,7,9,11,13,15,17-NONAENYL]CYCLOHEX-3-EN-1-OL
Molecular Weight | 552.887 | nRot | 10 |
Heavy Atom Molecular Weight | 496.439 | nRig | 24 |
Exact Molecular Weight | 552.433 | nRing | 2 |
Solubility: LogS | -3.74 | nHRing | 0 |
Solubility: LogP | -0.031 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 97 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 56 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 40 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 104.942 |
nHD | 1 | BPOL | 56.1796 |
QED | 0.279 |
Synth | 3.951 |
Natural Product Likeliness | 2.051 |
NR-PPAR-gamma | 0.936 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.852 |
HIA | 0.816 |
CACO-2 | -6.117 |
MDCK | 0.0000173 |
BBB | 0.055 |
PPB | 0.880197 |
VDSS | 0.865 |
FU | 0.130741 |
CYP1A2-inh | 0.053 |
CYP1A2-sub | 0.04 |
CYP2c19-inh | 0.014 |
CYP2c19-sub | 0.057 |
CYP2c9-inh | 0.007 |
CYP2c9-sub | 0.43 |
CYP2d6-inh | 0.019 |
CYP2d6-sub | 0.185 |
CYP3a4-inh | 0.028 |
CYP3a4-sub | 0.021 |
CL | 2.514 |
T12 | 0.655 |
hERG | 0.059 |
Ames | 0.663 |
ROA | 0.072 |
SkinSen | 0.19 |
Carcinogencity | 0.163 |
EI | 0.015 |
Respiratory | 0.042 |
NR-Aromatase | 0.909 |
Antiviral | No |
Prediction | 0.545554 |