Chemoinformaics analysis of dicerandrol A
Molecular Weight | 666.632 | nRot | 5 |
Heavy Atom Molecular Weight | 632.36 | nRig | 38 |
Exact Molecular Weight | 666.195 | nRing | 6 |
Solubility: LogS | -3.901 | nHRing | 2 |
Solubility: LogP | 2.348 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 82 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 48 | No. of Aromatic Carbocycles | 2 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 34 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 14 | No. of Arom Bond | 12 |
nHA | 14 | APOL | 90.679 |
nHD | 6 | BPOL | 44.525 |
QED | 0.264 |
Synth | 5.495 |
Natural Product Likeliness | 1.154 |
NR-PPAR-gamma | 0.837 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.726 |
Pgp-sub | 0.983 |
HIA | 0.797 |
CACO-2 | -5.618 |
MDCK | 0.00000885 |
BBB | 0.004 |
PPB | 0.902187 |
VDSS | 0.502 |
FU | 0.0722364 |
CYP1A2-inh | 0.024 |
CYP1A2-sub | 0.063 |
CYP2c19-inh | 0.013 |
CYP2c19-sub | 0.063 |
CYP2c9-inh | 0.033 |
CYP2c9-sub | 0.236 |
CYP2d6-inh | 0.041 |
CYP2d6-sub | 0.133 |
CYP3a4-inh | 0.575 |
CYP3a4-sub | 0.256 |
CL | 1.426 |
T12 | 0.044 |
hERG | 0.022 |
Ames | 0.011 |
ROA | 0.998 |
SkinSen | 0.033 |
Carcinogencity | 0.028 |
EI | 0.004 |
Respiratory | 0.074 |
NR-Aromatase | 0.215 |
Antiviral | Yes |
Prediction | 0.854497 |