Chemoinformaics analysis of Monocrotaline
Molecular Weight | 325.361 | nRot | 0 |
Heavy Atom Molecular Weight | 302.177 | nRig | 20 |
Exact Molecular Weight | 325.153 | nRing | 3 |
Solubility: LogS | -1.96 | nHRing | 3 |
Solubility: LogP | 0.36 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 23 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 16 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 47.9682 |
nHD | 2 | BPOL | 29.9918 |
QED | 0.462 |
Synth | 5.043 |
Natural Product Likeliness | 2.65 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.057 |
Pgp-sub | 0.058 |
HIA | 0.069 |
CACO-2 | -5.145 |
MDCK | 0.000118155 |
BBB | 0.535 |
PPB | 0.294651 |
VDSS | 1.164 |
FU | 0.732969 |
CYP1A2-inh | 0.04 |
CYP1A2-sub | 0.091 |
CYP2c19-inh | 0.03 |
CYP2c19-sub | 0.439 |
CYP2c9-inh | 0.011 |
CYP2c9-sub | 0.078 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.224 |
CYP3a4-inh | 0.058 |
CYP3a4-sub | 0.315 |
CL | 3.115 |
T12 | 0.788 |
hERG | 0.016 |
Ames | 0.015 |
ROA | 0.048 |
SkinSen | 0.075 |
Carcinogencity | 0.933 |
EI | 0.016 |
Respiratory | 0.427 |
NR-Aromatase | 0.218 |
Antiviral | Yes |
Prediction | 0.739951 |