Chemoinformaics analysis of BEHENIC ACID METHYL ESTER
Molecular Weight | 354.619 | nRot | 20 |
Heavy Atom Molecular Weight | 308.251 | nRig | 1 |
Exact Molecular Weight | 354.35 | nRing | 0 |
Solubility: LogS | -7.197 | nHRing | 0 |
Solubility: LogP | 9.682 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 71 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 23 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 70.6865 |
nHD | 0 | BPOL | 48.7515 |
QED | 0.164 |
Synth | 1.754 |
Natural Product Likeliness | 0.193 |
NR-PPAR-gamma | 0.095 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -5.047 |
MDCK | 0.00000879 |
BBB | 0.06 |
PPB | 0.969988 |
VDSS | 3.467 |
FU | 0.0121457 |
CYP1A2-inh | 0.116 |
CYP1A2-sub | 0.171 |
CYP2c19-inh | 0.237 |
CYP2c19-sub | 0.059 |
CYP2c9-inh | 0.077 |
CYP2c9-sub | 0.96 |
CYP2d6-inh | 0.267 |
CYP2d6-sub | 0.032 |
CYP3a4-inh | 0.255 |
CYP3a4-sub | 0.032 |
CL | 4.634 |
T12 | 0.098 |
hERG | 0.437 |
Ames | 0.006 |
ROA | 0.015 |
SkinSen | 0.968 |
Carcinogencity | 0.036 |
EI | 0.925 |
Respiratory | 0.865 |
NR-Aromatase | 0.052 |
Antiviral | No |
Prediction | 0.591335 |