Chemoinformaics analysis of 7-Hydroxy-6-[2-(R)-hydroxy-3-methyl-but3-enyl]coumarin
Molecular Weight | 246.262 | nRot | 3 |
Heavy Atom Molecular Weight | 232.15 | nRig | 13 |
Exact Molecular Weight | 246.089 | nRing | 2 |
Solubility: LogS | -2.606 | nHRing | 1 |
Solubility: LogP | 1.781 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 32 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 4 | No. of Arom Bond | 11 |
nHA | 4 | APOL | 35.9231 |
nHD | 2 | BPOL | 16.6489 |
QED | 0.641 |
Synth | 3.11 |
Natural Product Likeliness | 1.997 |
NR-PPAR-gamma | 0.214 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.989 |
HIA | 0.01 |
CACO-2 | -4.824 |
MDCK | 0.0000113 |
BBB | 0.009 |
PPB | 0.837355 |
VDSS | 0.739 |
FU | 0.194228 |
CYP1A2-inh | 0.819 |
CYP1A2-sub | 0.862 |
CYP2c19-inh | 0.114 |
CYP2c19-sub | 0.063 |
CYP2c9-inh | 0.098 |
CYP2c9-sub | 0.783 |
CYP2d6-inh | 0.181 |
CYP2d6-sub | 0.782 |
CYP3a4-inh | 0.04 |
CYP3a4-sub | 0.231 |
CL | 11.491 |
T12 | 0.704 |
hERG | 0.037 |
Ames | 0.043 |
ROA | 0.355 |
SkinSen | 0.57 |
Carcinogencity | 0.719 |
EI | 0.961 |
Respiratory | 0.387 |
NR-Aromatase | 0.297 |
Antiviral | No |
Prediction | 0.662616 |