Chemoinformaics analysis of (+)-Leucocyanidin
Molecular Weight | 306.27 | nRot | 1 |
Heavy Atom Molecular Weight | 292.158 | nRig | 17 |
Exact Molecular Weight | 306.074 | nRing | 3 |
Solubility: LogS | -3.174 | nHRing | 1 |
Solubility: LogP | 0.021 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 7 | No. of Arom Bond | 12 |
nHA | 7 | APOL | 39.9991 |
nHD | 6 | BPOL | 15.7809 |
QED | 0.434 |
Synth | 3.647 |
Natural Product Likeliness | 2.354 |
NR-PPAR-gamma | 0.291 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.002 |
HIA | 0.213 |
CACO-2 | -6.27 |
MDCK | 0.00000392 |
BBB | 0.049 |
PPB | 0.890884 |
VDSS | 0.666 |
FU | 0.128419 |
CYP1A2-inh | 0.059 |
CYP1A2-sub | 0.099 |
CYP2c19-inh | 0.028 |
CYP2c19-sub | 0.059 |
CYP2c9-inh | 0.093 |
CYP2c9-sub | 0.859 |
CYP2d6-inh | 0.098 |
CYP2d6-sub | 0.29 |
CYP3a4-inh | 0.083 |
CYP3a4-sub | 0.137 |
CL | 13.397 |
T12 | 0.763 |
hERG | 0.033 |
Ames | 0.555 |
ROA | 0.199 |
SkinSen | 0.884 |
Carcinogencity | 0.042 |
EI | 0.557 |
Respiratory | 0.053 |
NR-Aromatase | 0.531 |
Antiviral | Yes |
Prediction | 0.872339 |