Chemoinformaics analysis of Microcarpine
Molecular Weight | 413.426 | nRot | 6 |
Heavy Atom Molecular Weight | 390.242 | nRig | 2 |
Exact Molecular Weight | 413.147 | nRing | 4 |
Solubility: LogS | -4.239 | nHRing | 2 |
Solubility: LogP | 5.299 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 2 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 23 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 7 | No. of Arom Bond | 12 |
nHA | 8 | APOL | 58.7902 |
nHD | 1 | BPOL | 34.3318 |
QED | 0.327 |
Synth | 2.708 |
Natural Product Likeliness | 1.56 |
NR-PPAR-gamma | 0.985 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.04 |
HIA | 0.023 |
CACO-2 | -4.981 |
MDCK | 0.0000343 |
BBB | 0.343 |
PPB | 0.975316 |
VDSS | 0.54 |
FU | 0.017981 |
CYP1A2-inh | 0.076 |
CYP1A2-sub | 0.195 |
CYP2c19-inh | 0.03 |
CYP2c19-sub | 0.109 |
CYP2c9-inh | 0.175 |
CYP2c9-sub | 0.983 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.085 |
CYP3a4-inh | 0.025 |
CYP3a4-sub | 0.018 |
CL | 6.298 |
T12 | 0.757 |
hERG | 0.029 |
Ames | 0.004 |
ROA | 0.004 |
SkinSen | 0.942 |
Carcinogencity | 0.076 |
EI | 0.96 |
Respiratory | 0.237 |
NR-Aromatase | 0.229 |
Antiviral | Yes |
Prediction | 0.818264 |