Chemoinformaics analysis of BETA-LAPACHONE
Molecular Weight | 242.274 | nRot | 0 |
Heavy Atom Molecular Weight | 228.162 | nRig | 18 |
Exact Molecular Weight | 242.094 | nRing | 3 |
Solubility: LogS | -4.97 | nHRing | 1 |
Solubility: LogP | 3.245 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 32 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | 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 | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 36.7911 |
nHD | 0 | BPOL | 17.5169 |
QED | 0.657 |
Synth | 2.624 |
Natural Product Likeliness | 1.516 |
NR-PPAR-gamma | 0.013 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.125 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -4.501 |
MDCK | 0.000022 |
BBB | 0.02 |
PPB | 0.988217 |
VDSS | 0.676 |
FU | 0.00820048 |
CYP1A2-inh | 0.989 |
CYP1A2-sub | 0.677 |
CYP2c19-inh | 0.962 |
CYP2c19-sub | 0.086 |
CYP2c9-inh | 0.909 |
CYP2c9-sub | 0.77 |
CYP2d6-inh | 0.923 |
CYP2d6-sub | 0.06 |
CYP3a4-inh | 0.606 |
CYP3a4-sub | 0.142 |
CL | 4.81 |
T12 | 0.084 |
hERG | 0.018 |
Ames | 0.56 |
ROA | 0.804 |
SkinSen | 0.12 |
Carcinogencity | 0.731 |
EI | 0.152 |
Respiratory | 0.219 |
NR-Aromatase | 0.315 |
Antiviral | No |
Prediction | 0.629539 |