Chemoinformaics analysis of 7,7-DIMETHYL-6-METHYLIDENETRICYCLO[6.2.1.01,5]UNDECANE-2-CARBALDEHYDE
Molecular Weight | 218.34 | nRot | 1 |
Heavy Atom Molecular Weight | 196.164 | nRig | 69 |
Exact Molecular Weight | 218.167 | nRing | 3 |
Solubility: LogS | -0.783 | nHRing | 0 |
Solubility: LogP | -1.841 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 40.5214 |
nHD | 0 | BPOL | 22.9386 |
QED | 0.037 |
Synth | 5.401 |
Natural Product Likeliness | 1.926 |
NR-PPAR-gamma | 0.856 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.924 |
Pgp-sub | 0.023 |
HIA | 1 |
CACO-2 | -6.207 |
MDCK | 0.00114568 |
BBB | 0.136 |
PPB | 0.410752 |
VDSS | -0.958 |
FU | 0.160464 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.008 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.041 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.021 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.043 |
CYP3a4-inh | 0.002 |
CYP3a4-sub | 0 |
CL | -1.154 |
T12 | 0.005 |
hERG | 0.001 |
Ames | 0.055 |
ROA | 0.226 |
SkinSen | 0 |
Carcinogencity | 0.011 |
EI | 0 |
Respiratory | 0.002 |
NR-Aromatase | 0.64 |
Antiviral | Yes |
Prediction | 0.862829 |