Chemoinformaics analysis of 6-methyl-3-[(2z)-6-methylhepta-2,5-dien-2-yl]-7-oxabicyclo[4.1.0]heptane
Molecular Weight | 220.356 | nRot | 3 |
Heavy Atom Molecular Weight | 196.164 | nRig | 10 |
Exact Molecular Weight | 220.183 | nRing | 2 |
Solubility: LogS | -4.888 | nHRing | 1 |
Solubility: LogP | 5.154 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 15 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 41.855 |
nHD | 0 | BPOL | 25.813 |
QED | 0.512 |
Synth | 4.14 |
Natural Product Likeliness | 3.366 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.052 |
Pgp-sub | 0.001 |
HIA | 0.008 |
CACO-2 | -4.48 |
MDCK | 0.0000179 |
BBB | 0.261 |
PPB | 0.956824 |
VDSS | 2.79 |
FU | 0.0453927 |
CYP1A2-inh | 0.348 |
CYP1A2-sub | 0.23 |
CYP2c19-inh | 0.257 |
CYP2c19-sub | 0.875 |
CYP2c9-inh | 0.2 |
CYP2c9-sub | 0.224 |
CYP2d6-inh | 0.024 |
CYP2d6-sub | 0.593 |
CYP3a4-inh | 0.369 |
CYP3a4-sub | 0.296 |
CL | 20.634 |
T12 | 0.12 |
hERG | 0.037 |
Ames | 0.051 |
ROA | 0.017 |
SkinSen | 0.623 |
Carcinogencity | 0.59 |
EI | 0.905 |
Respiratory | 0.883 |
NR-Aromatase | 0.011 |
Antiviral | Yes |
Prediction | 0.810886 |