Chemoinformaics analysis of Labda-8,14-dien-13-ol
Molecular Weight | 290.491 | nRot | 4 |
Heavy Atom Molecular Weight | 256.219 | nRig | 28 |
Exact Molecular Weight | 290.261 | nRing | 2 |
Solubility: LogS | -4.736 | nHRing | 0 |
Solubility: LogP | 3.201 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 56.873 |
nHD | 1 | BPOL | 34.109 |
QED | 0.523 |
Synth | 5.711 |
Natural Product Likeliness | 2.993 |
NR-PPAR-gamma | 0.956 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.94 |
Pgp-sub | 0.392 |
HIA | 0.046 |
CACO-2 | -5.022 |
MDCK | 0.0000623 |
BBB | 0.456 |
PPB | 0.859525 |
VDSS | 2.511 |
FU | 0.161996 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.127 |
CYP2c19-inh | 0.18 |
CYP2c19-sub | 0.643 |
CYP2c9-inh | 0.64 |
CYP2c9-sub | 0.097 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.209 |
CYP3a4-inh | 0.715 |
CYP3a4-sub | 0.657 |
CL | 15.703 |
T12 | 0.074 |
hERG | 0.003 |
Ames | 0.024 |
ROA | 0.992 |
SkinSen | 0.026 |
Carcinogencity | 0.565 |
EI | 0.064 |
Respiratory | 0.982 |
NR-Aromatase | 0.057 |
Antiviral | No |
Prediction | 0.714396 |