Chemoinformaics analysis of 4-Phenyldodecane
Molecular Weight | 246.438 | nRot | 10 |
Heavy Atom Molecular Weight | 216.198 | nRig | 1 |
Exact Molecular Weight | 246.235 | nRing | 1 |
Solubility: LogS | -0.808 | nHRing | 0 |
Solubility: LogP | 1.255 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
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 | 1 |
nHetero | 0 | 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 | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 0 | No. of Arom Bond | 6 |
nHA | 0 | APOL | 50.0638 |
nHD | 0 | BPOL | 30.0962 |
QED | 0.485 |
Synth | 1.704 |
Natural Product Likeliness | -0.064 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.16 |
MDCK | 0.0000413 |
BBB | 0.989 |
PPB | 0.36641 |
VDSS | 0.693 |
FU | 0.698018 |
CYP1A2-inh | 0.907 |
CYP1A2-sub | 0.535 |
CYP2c19-inh | 0.31 |
CYP2c19-sub | 0.781 |
CYP2c9-inh | 0.035 |
CYP2c9-sub | 0.229 |
CYP2d6-inh | 0.016 |
CYP2d6-sub | 0.28 |
CYP3a4-inh | 0.014 |
CYP3a4-sub | 0.295 |
CL | 9.998 |
T12 | 0.852 |
hERG | 0.03 |
Ames | 0.009 |
ROA | 0.022 |
SkinSen | 0.562 |
Carcinogencity | 0.098 |
EI | 0.984 |
Respiratory | 0.066 |
NR-Aromatase | 0.005 |
Antiviral | Yes |
Prediction | 0.723233 |