Chemoinformaics analysis of Leucasperone A
Molecular Weight | 478.582 | nRot | 8 |
Heavy Atom Molecular Weight | 440.278 | nRig | 16 |
Exact Molecular Weight | 478.257 | nRing | 2 |
Solubility: LogS | -3.074 | nHRing | 0 |
Solubility: LogP | 2.144 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 72 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 26 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 75.1741 |
nHD | 1 | BPOL | 46.8019 |
QED | 0.32 |
Synth | 5.118 |
Natural Product Likeliness | 2.644 |
NR-PPAR-gamma | 0.77 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.997 |
Pgp-sub | 0.105 |
HIA | 0.561 |
CACO-2 | -4.742 |
MDCK | 0.0000376 |
BBB | 0.988 |
PPB | 0.608517 |
VDSS | 0.764 |
FU | 0.362641 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.099 |
CYP2c19-inh | 0.029 |
CYP2c19-sub | 0.861 |
CYP2c9-inh | 0.031 |
CYP2c9-sub | 0.25 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.048 |
CYP3a4-inh | 0.799 |
CYP3a4-sub | 0.842 |
CL | 1.634 |
T12 | 0.568 |
hERG | 0 |
Ames | 0.055 |
ROA | 0.113 |
SkinSen | 0.015 |
Carcinogencity | 0.861 |
EI | 0.167 |
Respiratory | 0.321 |
NR-Aromatase | 0.178 |
Antiviral | Yes |
Prediction | 0.838991 |