Chemoinformaics analysis of 6-OCTADECENOIC-ACID
Molecular Weight | 354.651 | nRot | 16 |
Heavy Atom Molecular Weight | 312.315 | nRig | 2 |
Exact Molecular Weight | 354.295 | nRing | 0 |
Solubility: LogS | -7.173 | nHRing | 0 |
Solubility: LogP | 8.208 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 66 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | 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 | 70.2093 |
nHD | 0 | BPOL | 60.1787 |
QED | 0.164 |
Synth | 2.448 |
Natural Product Likeliness | 0.595 |
NR-PPAR-gamma | 0.133 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.02 |
Pgp-sub | 0.004 |
HIA | 0.008 |
CACO-2 | -4.698 |
MDCK | 0.0000172 |
BBB | 0.004 |
PPB | 1.00067 |
VDSS | 4.978 |
FU | 0.0039253 |
CYP1A2-inh | 0.856 |
CYP1A2-sub | 0.231 |
CYP2c19-inh | 0.413 |
CYP2c19-sub | 0.156 |
CYP2c9-inh | 0.378 |
CYP2c9-sub | 0.961 |
CYP2d6-inh | 0.029 |
CYP2d6-sub | 0.055 |
CYP3a4-inh | 0.522 |
CYP3a4-sub | 0.042 |
CL | 3.386 |
T12 | 0.144 |
hERG | 0.096 |
Ames | 0.004 |
ROA | 0.002 |
SkinSen | 0.977 |
Carcinogencity | 0.06 |
EI | 0.972 |
Respiratory | 0.506 |
NR-Aromatase | 0.394 |
Antiviral | Yes |
Prediction | 0.591911 |