Chemoinformaics analysis of 4,9-Dihydroxy-Alpha-Lapachone
Molecular Weight | 274.272 | nRot | 0 |
Heavy Atom Molecular Weight | 260.16 | nRig | 17 |
Exact Molecular Weight | 274.084 | nRing | 3 |
Solubility: LogS | -3.981 | nHRing | 1 |
Solubility: LogP | 3.661 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 5 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 38.3951 |
nHD | 2 | BPOL | 17.5169 |
QED | 0.643 |
Synth | 2.804 |
Natural Product Likeliness | 1.619 |
NR-PPAR-gamma | 0.967 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.045 |
Pgp-sub | 0 |
HIA | 0.026 |
CACO-2 | -4.9 |
MDCK | 0.0000225 |
BBB | 0.016 |
PPB | 0.981284 |
VDSS | 0.56 |
FU | 0.0398115 |
CYP1A2-inh | 0.917 |
CYP1A2-sub | 0.508 |
CYP2c19-inh | 0.246 |
CYP2c19-sub | 0.089 |
CYP2c9-inh | 0.742 |
CYP2c9-sub | 0.796 |
CYP2d6-inh | 0.634 |
CYP2d6-sub | 0.247 |
CYP3a4-inh | 0.251 |
CYP3a4-sub | 0.148 |
CL | 5.691 |
T12 | 0.516 |
hERG | 0.004 |
Ames | 0.563 |
ROA | 0.255 |
SkinSen | 0.888 |
Carcinogencity | 0.551 |
EI | 0.785 |
Respiratory | 0.238 |
NR-Aromatase | 0.097 |
Antiviral | Yes |
Prediction | 0.71959 |