Chemoinformaics analysis of [(1R,3S)-4-METHYLIDENE-1-PROPAN-2-YL-3-BICYCLO[3.1.0]HEXANYL] ACETATE
Molecular Weight | 194.274 | nRot | 2 |
Heavy Atom Molecular Weight | 176.13 | nRig | 19 |
Exact Molecular Weight | 194.131 | nRing | 2 |
Solubility: LogS | -5.483 | nHRing | 0 |
Solubility: LogP | 4.954 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 32 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 33.6463 |
nHD | 0 | BPOL | 20.6617 |
QED | 0.677 |
Synth | 5.622 |
Natural Product Likeliness | 3.074 |
NR-PPAR-gamma | 0.082 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.039 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.772 |
MDCK | 0.0000129 |
BBB | 0.641 |
PPB | 0.959505 |
VDSS | 1.382 |
FU | 0.0320431 |
CYP1A2-inh | 0.065 |
CYP1A2-sub | 0.368 |
CYP2c19-inh | 0.096 |
CYP2c19-sub | 0.893 |
CYP2c9-inh | 0.25 |
CYP2c9-sub | 0.422 |
CYP2d6-inh | 0.128 |
CYP2d6-sub | 0.782 |
CYP3a4-inh | 0.543 |
CYP3a4-sub | 0.23 |
CL | 8.524 |
T12 | 0.101 |
hERG | 0.012 |
Ames | 0.012 |
ROA | 0.064 |
SkinSen | 0.117 |
Carcinogencity | 0.085 |
EI | 0.884 |
Respiratory | 0.957 |
NR-Aromatase | 0.783 |
Antiviral | No |
Prediction | 0.605669 |