Chemoinformaics analysis of 4-hydroxycoumarin
Molecular Weight | 162.144 | nRot | 0 |
Heavy Atom Molecular Weight | 156.096 | nRig | 12 |
Exact Molecular Weight | 162.032 | nRing | 2 |
Solubility: LogS | -2.18 | nHRing | 1 |
Solubility: LogP | 1.41 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 18 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 6 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 3 | No. of Arom Bond | 11 |
nHA | 3 | APOL | 21.4368 |
nHD | 1 | BPOL | 8.62324 |
QED | 0.597 |
Synth | 1.903 |
Natural Product Likeliness | 0.556 |
NR-PPAR-gamma | 0.198 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.961 |
HIA | 0.007 |
CACO-2 | -4.723 |
MDCK | 0.0000176 |
BBB | 0.123 |
PPB | 0.87708 |
VDSS | 0.525 |
FU | 0.164783 |
CYP1A2-inh | 0.95 |
CYP1A2-sub | 0.908 |
CYP2c19-inh | 0.212 |
CYP2c19-sub | 0.072 |
CYP2c9-inh | 0.073 |
CYP2c9-sub | 0.818 |
CYP2d6-inh | 0.197 |
CYP2d6-sub | 0.726 |
CYP3a4-inh | 0.049 |
CYP3a4-sub | 0.204 |
CL | 12.507 |
T12 | 0.83 |
hERG | 0.089 |
Ames | 0.116 |
ROA | 0.404 |
SkinSen | 0.534 |
Carcinogencity | 0.786 |
EI | 0.991 |
Respiratory | 0.433 |
NR-Aromatase | 0.055 |
Antiviral | No |
Prediction | 0.74857 |