Chemoinformaics analysis of 3-methoxy-5-[(Z)-pentadec-10-enyl]phenol
Molecular Weight | 332.528 | nRot | 14 |
Heavy Atom Molecular Weight | 296.24 | nRig | 7 |
Exact Molecular Weight | 332.272 | nRing | 1 |
Solubility: LogS | -3.663 | nHRing | 0 |
Solubility: LogP | 7.149 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 60 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 62.3485 |
nHD | 1 | BPOL | 37.8515 |
QED | 0.299 |
Synth | 2.242 |
Natural Product Likeliness | 1.026 |
NR-PPAR-gamma | 0.551 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0 |
HIA | 0.026 |
CACO-2 | -4.883 |
MDCK | 0.0000203 |
BBB | 0.184 |
PPB | 0.997023 |
VDSS | 6.441 |
FU | 0.0053866 |
CYP1A2-inh | 0.524 |
CYP1A2-sub | 0.488 |
CYP2c19-inh | 0.751 |
CYP2c19-sub | 0.106 |
CYP2c9-inh | 0.262 |
CYP2c9-sub | 0.981 |
CYP2d6-inh | 0.918 |
CYP2d6-sub | 0.919 |
CYP3a4-inh | 0.742 |
CYP3a4-sub | 0.086 |
CL | 6.225 |
T12 | 0.773 |
hERG | 0.591 |
Ames | 0.037 |
ROA | 0.026 |
SkinSen | 0.969 |
Carcinogencity | 0.029 |
EI | 0.98 |
Respiratory | 0.73 |
NR-Aromatase | 0.185 |
Antiviral | Yes |
Prediction | 0.626958 |