Chemoinformaics analysis of 9-Hexadecenoic acid
Molecular Weight | 254.414 | nRot | 13 |
Heavy Atom Molecular Weight | 224.174 | nRig | 2 |
Exact Molecular Weight | 254.225 | nRing | 0 |
Solubility: LogS | -4.393 | nHRing | 0 |
Solubility: LogP | 5.95 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | 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 | 1 | APOL | 48.3278 |
nHD | 1 | BPOL | 30.9642 |
QED | 0.356 |
Synth | 2.011 |
Natural Product Likeliness | 0.966 |
NR-PPAR-gamma | 0.975 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.009 |
Pgp-sub | 0 |
HIA | 0.015 |
CACO-2 | -5.059 |
MDCK | 0.0000327 |
BBB | 0.031 |
PPB | 0.997611 |
VDSS | 0.503 |
FU | 0.00660182 |
CYP1A2-inh | 0.251 |
CYP1A2-sub | 0.196 |
CYP2c19-inh | 0.101 |
CYP2c19-sub | 0.09 |
CYP2c9-inh | 0.296 |
CYP2c9-sub | 0.991 |
CYP2d6-inh | 0.018 |
CYP2d6-sub | 0.129 |
CYP3a4-inh | 0.036 |
CYP3a4-sub | 0.022 |
CL | 2.373 |
T12 | 0.827 |
hERG | 0.036 |
Ames | 0.002 |
ROA | 0.018 |
SkinSen | 0.912 |
Carcinogencity | 0.05 |
EI | 0.971 |
Respiratory | 0.805 |
NR-Aromatase | 0.047 |
Antiviral | Yes |
Prediction | 0.747059 |