Chemoinformaics analysis of Pilocarpine
Molecular Weight | 208.261 | nRot | 3 |
Heavy Atom Molecular Weight | 192.133 | nRig | 11 |
Exact Molecular Weight | 208.121 | nRing | 2 |
Solubility: LogS | -0.594 | nHRing | 2 |
Solubility: LogP | 0.78 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 31 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 11 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 5 |
No. of Oxygen atom | 2 | No. of Arom Bond | 5 |
nHA | 4 | APOL | 32.8427 |
nHD | 0 | BPOL | 21.5053 |
QED | 0.7 |
Synth | 3.641 |
Natural Product Likeliness | 1.252 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.035 |
HIA | 0.004 |
CACO-2 | -4.567 |
MDCK | 0.0000183 |
BBB | 0.706 |
PPB | 0.208059 |
VDSS | 1.124 |
FU | 0.786144 |
CYP1A2-inh | 0.559 |
CYP1A2-sub | 0.85 |
CYP2c19-inh | 0.655 |
CYP2c19-sub | 0.674 |
CYP2c9-inh | 0.173 |
CYP2c9-sub | 0.08 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.118 |
CYP3a4-inh | 0.669 |
CYP3a4-sub | 0.642 |
CL | 10.418 |
T12 | 0.864 |
hERG | 0.045 |
Ames | 0.053 |
ROA | 0.563 |
SkinSen | 0.843 |
Carcinogencity | 0.145 |
EI | 0.066 |
Respiratory | 0.178 |
NR-Aromatase | 0.03 |
Antiviral | No |
Prediction | 0.650708 |