Chemoinformaics analysis of Cafestol
Molecular Weight | 316.441 | nRot | 1 |
Heavy Atom Molecular Weight | 288.217 | nRig | 23 |
Exact Molecular Weight | 316.204 | nRing | 5 |
Solubility: LogS | -3.494 | nHRing | 1 |
Solubility: LogP | 3.689 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 3 | No. of Arom Bond | 5 |
nHA | 3 | APOL | 54.4762 |
nHD | 2 | BPOL | 29.8258 |
QED | 0.831 |
Synth | 5.806 |
Natural Product Likeliness | 3.298 |
NR-PPAR-gamma | 0.099 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.009 |
Pgp-sub | 0.088 |
HIA | 0.006 |
CACO-2 | -5.223 |
MDCK | 0.00000795 |
BBB | 0.161 |
PPB | 0.954823 |
VDSS | 1.279 |
FU | 0.0295122 |
CYP1A2-inh | 0.041 |
CYP1A2-sub | 0.335 |
CYP2c19-inh | 0.04 |
CYP2c19-sub | 0.759 |
CYP2c9-inh | 0.147 |
CYP2c9-sub | 0.189 |
CYP2d6-inh | 0.066 |
CYP2d6-sub | 0.64 |
CYP3a4-inh | 0.942 |
CYP3a4-sub | 0.277 |
CL | 13.284 |
T12 | 0.442 |
hERG | 0.186 |
Ames | 0.016 |
ROA | 0.903 |
SkinSen | 0.456 |
Carcinogencity | 0.591 |
EI | 0.024 |
Respiratory | 0.97 |
NR-Aromatase | 0.823 |
Antiviral | No |
Prediction | 0.635436 |