Chemoinformaics analysis of EMODIN-METHYL-ETHER
Molecular Weight | 300.266 | nRot | 1 |
Heavy Atom Molecular Weight | 288.17 | nRig | 18 |
Exact Molecular Weight | 300.063 | nRing | 3 |
Solubility: LogS | -4.639 | nHRing | 0 |
Solubility: LogP | 3.657 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 39.5335 |
nHD | 3 | BPOL | 15.5105 |
QED | 0.634 |
Synth | 2.537 |
Natural Product Likeliness | 1.544 |
NR-PPAR-gamma | 0.945 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.193 |
Pgp-sub | 0.004 |
HIA | 0.128 |
CACO-2 | -5.141 |
MDCK | 0.0000117 |
BBB | 0.013 |
PPB | 1.00045 |
VDSS | 0.362 |
FU | 0.0215341 |
CYP1A2-inh | 0.919 |
CYP1A2-sub | 0.86 |
CYP2c19-inh | 0.062 |
CYP2c19-sub | 0.061 |
CYP2c9-inh | 0.586 |
CYP2c9-sub | 0.23 |
CYP2d6-inh | 0.137 |
CYP2d6-sub | 0.17 |
CYP3a4-inh | 0.409 |
CYP3a4-sub | 0.147 |
CL | 7.085 |
T12 | 0.322 |
hERG | 0.025 |
Ames | 0.803 |
ROA | 0.112 |
SkinSen | 0.488 |
Carcinogencity | 0.215 |
EI | 0.942 |
Respiratory | 0.1 |
NR-Aromatase | 0.326 |
Antiviral | Yes |
Prediction | 0.797222 |