Chemoinformaics analysis of 2 – chloroethyllinoleate
Molecular Weight | 342.951 | nRot | 16 |
Heavy Atom Molecular Weight | 307.671 | nRig | 3 |
Exact Molecular Weight | 342.233 | nRing | 0 |
Solubility: LogS | -6.568 | nHRing | 0 |
Solubility: LogP | 7.053 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 35 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | 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 | 60.5218 |
nHD | 0 | BPOL | 38.2262 |
QED | 0.137 |
Synth | 2.503 |
Natural Product Likeliness | 0.812 |
NR-PPAR-gamma | 0.379 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.047 |
HIA | 0.005 |
CACO-2 | -4.561 |
MDCK | 0.0000206 |
BBB | 0.074 |
PPB | 0.98184 |
VDSS | 3.028 |
FU | 0.0186157 |
CYP1A2-inh | 0.943 |
CYP1A2-sub | 0.163 |
CYP2c19-inh | 0.587 |
CYP2c19-sub | 0.054 |
CYP2c9-inh | 0.603 |
CYP2c9-sub | 0.933 |
CYP2d6-inh | 0.322 |
CYP2d6-sub | 0.129 |
CYP3a4-inh | 0.672 |
CYP3a4-sub | 0.071 |
CL | 8.732 |
T12 | 0.355 |
hERG | 0.082 |
Ames | 0.726 |
ROA | 0.049 |
SkinSen | 0.969 |
Carcinogencity | 0.439 |
EI | 0.952 |
Respiratory | 0.88 |
NR-Aromatase | 0.658 |
Antiviral | No |
Prediction | 0.564055 |