Chemoinformaics analysis of LABDANE
Molecular Weight | 278.524 | nRot | 4 |
Heavy Atom Molecular Weight | 240.22 | nRig | 11 |
Exact Molecular Weight | 278.297 | nRing | 2 |
Solubility: LogS | -7.025 | nHRing | 0 |
Solubility: LogP | 7.327 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 58.7381 |
nHD | 0 | BPOL | 38.1219 |
QED | 0.537 |
Synth | 3.964 |
Natural Product Likeliness | 2.675 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.142 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -4.732 |
MDCK | 0.00000664 |
BBB | 0.685 |
PPB | 0.990373 |
VDSS | 2.447 |
FU | 0.0183592 |
CYP1A2-inh | 0.138 |
CYP1A2-sub | 0.605 |
CYP2c19-inh | 0.233 |
CYP2c19-sub | 0.947 |
CYP2c9-inh | 0.169 |
CYP2c9-sub | 0.85 |
CYP2d6-inh | 0.03 |
CYP2d6-sub | 0.383 |
CYP3a4-inh | 0.252 |
CYP3a4-sub | 0.276 |
CL | 9.373 |
T12 | 0.035 |
hERG | 0.023 |
Ames | 0.007 |
ROA | 0.033 |
SkinSen | 0.58 |
Carcinogencity | 0.014 |
EI | 0.761 |
Respiratory | 0.416 |
NR-Aromatase | 0.008 |
Antiviral | No |
Prediction | 0.561494 |