Chemoinformaics analysis of Leucasperone C
Molecular Weight | 436.545 | nRot | 7 |
Heavy Atom Molecular Weight | 400.257 | nRig | 15 |
Exact Molecular Weight | 436.246 | nRing | 2 |
Solubility: LogS | -2.757 | nHRing | 0 |
Solubility: LogP | 1.823 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 67 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 24 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 69.6985 |
nHD | 2 | BPOL | 42.1915 |
QED | 0.466 |
Synth | 5.108 |
Natural Product Likeliness | 2.696 |
NR-PPAR-gamma | 0.676 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.941 |
Pgp-sub | 0.612 |
HIA | 0.645 |
CACO-2 | -4.784 |
MDCK | 0.0000207 |
BBB | 0.983 |
PPB | 0.551903 |
VDSS | 0.589 |
FU | 0.399066 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.162 |
CYP2c19-inh | 0.024 |
CYP2c19-sub | 0.87 |
CYP2c9-inh | 0.016 |
CYP2c9-sub | 0.423 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.05 |
CYP3a4-inh | 0.818 |
CYP3a4-sub | 0.827 |
CL | 1.645 |
T12 | 0.534 |
hERG | 0.001 |
Ames | 0.085 |
ROA | 0.201 |
SkinSen | 0.013 |
Carcinogencity | 0.904 |
EI | 0.055 |
Respiratory | 0.726 |
NR-Aromatase | 0.351 |
Antiviral | Yes |
Prediction | 0.759202 |