Chemoinformaics analysis of PROCYANIDIN C1
Molecular Weight | 866.781 | nRot | 5 |
Heavy Atom Molecular Weight | 828.477 | nRig | 51 |
Exact Molecular Weight | 866.206 | nRing | 9 |
Solubility: LogS | -4.061 | nHRing | 3 |
Solubility: LogP | 2.4 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 6 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 101 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 63 | No. of Aromatic Carbocycles | 6 |
nHetero | 18 | 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 | 45 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 36 |
No. of Oxygen atom | 18 | No. of Arom Bond | 36 |
nHA | 18 | APOL | 114.924 |
nHD | 15 | BPOL | 43.3299 |
QED | 0.106 |
Synth | 5.355 |
Natural Product Likeliness | 1.32 |
NR-PPAR-gamma | 0.833 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.044 |
Pgp-sub | 0 |
HIA | 0.998 |
CACO-2 | -7.063 |
MDCK | 0.00000261 |
BBB | 0.001 |
PPB | 0.831254 |
VDSS | 0.218 |
FU | 0.135692 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.11 |
CYP2c19-inh | 0.015 |
CYP2c19-sub | 0.036 |
CYP2c9-inh | 0.225 |
CYP2c9-sub | 0.946 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.185 |
CYP3a4-inh | 0.015 |
CYP3a4-sub | 0.755 |
CL | 11.7 |
T12 | 0.376 |
hERG | 0.009 |
Ames | 0.119 |
ROA | 0.826 |
SkinSen | 0.964 |
Carcinogencity | 0.011 |
EI | 0.922 |
Respiratory | 0.005 |
NR-Aromatase | 0.57 |
Antiviral | Yes |
Prediction | 0.734214 |