Chemoinformaics analysis of 2-METHYL-6-(4-METHYLPHENYL)HEPT-2-EN-4-OL
Molecular Weight | 218.34 | nRot | 4 |
Heavy Atom Molecular Weight | 196.164 | nRig | 42 |
Exact Molecular Weight | 218.167 | nRing | 1 |
Solubility: LogS | -3.262 | nHRing | 0 |
Solubility: LogP | 4.995 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 1 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 1 | No. of Arom Bond | 6 |
nHA | 1 | APOL | 40.5214 |
nHD | 1 | BPOL | 22.0706 |
QED | 0.27 |
Synth | 6.07 |
Natural Product Likeliness | 1.927 |
NR-PPAR-gamma | 0.091 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.998 |
Pgp-sub | 0.027 |
HIA | 0.007 |
CACO-2 | -5.613 |
MDCK | 0.0000201 |
BBB | 0.263 |
PPB | 0.904634 |
VDSS | 1.055 |
FU | 0.085821 |
CYP1A2-inh | 0.069 |
CYP1A2-sub | 0.959 |
CYP2c19-inh | 0.049 |
CYP2c19-sub | 0.954 |
CYP2c9-inh | 0.029 |
CYP2c9-sub | 0.448 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.954 |
CYP3a4-inh | 0.034 |
CYP3a4-sub | 0.95 |
CL | 10.383 |
T12 | 0.471 |
hERG | 0.965 |
Ames | 0.112 |
ROA | 0.17 |
SkinSen | 0.933 |
Carcinogencity | 0.043 |
EI | 0.004 |
Respiratory | 0.39 |
NR-Aromatase | 0.633 |
Antiviral | Yes |
Prediction | 0.840366 |