Chemoinformaics analysis of 15-Nor-8-Labdanol
Molecular Weight | 278.48 | nRot | 3 |
Heavy Atom Molecular Weight | 244.208 | nRig | 12 |
Exact Molecular Weight | 278.261 | nRing | 2 |
Solubility: LogS | -5.529 | nHRing | 0 |
Solubility: LogP | 5.737 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 55.203 |
nHD | 1 | BPOL | 34.109 |
QED | 0.691 |
Synth | 4.042 |
Natural Product Likeliness | 2.873 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.361 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.637 |
MDCK | 0.0000113 |
BBB | 0.727 |
PPB | 0.926609 |
VDSS | 1.254 |
FU | 0.0843254 |
CYP1A2-inh | 0.07 |
CYP1A2-sub | 0.468 |
CYP2c19-inh | 0.153 |
CYP2c19-sub | 0.947 |
CYP2c9-inh | 0.229 |
CYP2c9-sub | 0.751 |
CYP2d6-inh | 0.016 |
CYP2d6-sub | 0.812 |
CYP3a4-inh | 0.149 |
CYP3a4-sub | 0.225 |
CL | 12.54 |
T12 | 0.077 |
hERG | 0.009 |
Ames | 0.004 |
ROA | 0.014 |
SkinSen | 0.073 |
Carcinogencity | 0.026 |
EI | 0.868 |
Respiratory | 0.579 |
NR-Aromatase | 0.03 |
Antiviral | No |
Prediction | 0.56401 |