Chemoinformaics analysis of Bicyclo[10.1.0]tridec-1-ene
Molecular Weight | 178.319 | nRot | 0 |
Heavy Atom Molecular Weight | 156.143 | nRig | 14 |
Exact Molecular Weight | 178.172 | nRing | 2 |
Solubility: LogS | -6.208 | nHRing | 0 |
Solubility: LogP | 6.233 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 36.3794 |
nHD | 0 | BPOL | 22.0706 |
QED | 0.48 |
Synth | 3.268 |
Natural Product Likeliness | 0.786 |
NR-PPAR-gamma | 0.32 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.004 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.639 |
MDCK | 0.0000174 |
BBB | 0.582 |
PPB | 0.970277 |
VDSS | 3.29 |
FU | 0.0153638 |
CYP1A2-inh | 0.767 |
CYP1A2-sub | 0.351 |
CYP2c19-inh | 0.564 |
CYP2c19-sub | 0.093 |
CYP2c9-inh | 0.38 |
CYP2c9-sub | 0.911 |
CYP2d6-inh | 0.233 |
CYP2d6-sub | 0.415 |
CYP3a4-inh | 0.365 |
CYP3a4-sub | 0.131 |
CL | 5.029 |
T12 | 0.117 |
hERG | 0.01 |
Ames | 0.019 |
ROA | 0.03 |
SkinSen | 0.778 |
Carcinogencity | 0.539 |
EI | 0.985 |
Respiratory | 0.911 |
NR-Aromatase | 0.156 |
Antiviral | Yes |
Prediction | 0.688218 |