Chemoinformaics analysis of 1,7-DIMETHYL-7-(4-METHYLPENT-3-ENYL)TRICYCLO[2.2.1.02,6]HEPTANE
Molecular Weight | 204.357 | nRot | 3 |
Heavy Atom Molecular Weight | 180.165 | nRig | 24 |
Exact Molecular Weight | 204.188 | nRing | 4 |
Solubility: LogS | -2.977 | nHRing | 0 |
Solubility: LogP | 3.076 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 41.053 |
nHD | 0 | BPOL | 24.077 |
QED | 0.71 |
Synth | 5.217 |
Natural Product Likeliness | 2.605 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.004 |
HIA | 0.035 |
CACO-2 | -5.061 |
MDCK | 0.00000488 |
BBB | 0.53 |
PPB | 0.506831 |
VDSS | 1.659 |
FU | 0.520383 |
CYP1A2-inh | 0.014 |
CYP1A2-sub | 0.16 |
CYP2c19-inh | 0.01 |
CYP2c19-sub | 0.991 |
CYP2c9-inh | 0.007 |
CYP2c9-sub | 0.07 |
CYP2d6-inh | 0.537 |
CYP2d6-sub | 0.932 |
CYP3a4-inh | 0.018 |
CYP3a4-sub | 0.91 |
CL | 17.562 |
T12 | 0.039 |
hERG | 0.075 |
Ames | 0.011 |
ROA | 0.178 |
SkinSen | 0.015 |
Carcinogencity | 0.173 |
EI | 0.005 |
Respiratory | 0.978 |
NR-Aromatase | 0.002 |
Antiviral | Yes |
Prediction | 0.841144 |