Chemoinformaics analysis of 3-Methyl-5-Propyl
Molecular Weight | 1619.86 | nRot | 41 |
Heavy Atom Molecular Weight | 1513.01 | nRig | 68 |
Exact Molecular Weight | 1618.71 | nRing | 12 |
Solubility: LogS | -1.925 | nHRing | 2 |
Solubility: LogP | 9.995 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 10 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 224 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 118 | No. of Aromatic Carbocycles | 10 |
nHetero | 24 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 106 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 94 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 60 |
No. of Oxygen atom | 24 | No. of Arom Bond | 60 |
nHA | 24 | APOL | 246.908 |
nHD | 8 | BPOL | 134.116 |
QED | 0.018 |
Synth | 7.056 |
Natural Product Likeliness | 0.439 |
NR-PPAR-gamma | 0.04 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.855 |
HIA | 0.032 |
CACO-2 | -5.51 |
MDCK | 0.0000152 |
BBB | 0.002 |
PPB | 0.930187 |
VDSS | -0.136 |
FU | 0.0240439 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.527 |
CYP2c19-inh | 0.025 |
CYP2c19-sub | 0.37 |
CYP2c9-inh | 0.129 |
CYP2c9-sub | 0.86 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.947 |
CYP3a4-inh | 0.336 |
CYP3a4-sub | 0.979 |
CL | 6.696 |
T12 | 0.009 |
hERG | 0.033 |
Ames | 0.027 |
ROA | 0.63 |
SkinSen | 0.042 |
Carcinogencity | 0.003 |
EI | 0.001 |
Respiratory | 0 |
NR-Aromatase | 0.114 |
Antiviral | Yes |
Prediction | 0.843958 |