Chemoinformaics analysis of 2-HEPTANOL, BENZOATE
Molecular Weight | 220.312 | nRot | 6 |
Heavy Atom Molecular Weight | 200.152 | nRig | 7 |
Exact Molecular Weight | 220.146 | nRing | 1 |
Solubility: LogS | -4.723 | nHRing | 0 |
Solubility: LogP | 4.509 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 38.3199 |
nHD | 0 | BPOL | 22.6681 |
QED | 0.538 |
Synth | 2.076 |
Natural Product Likeliness | 0.242 |
NR-PPAR-gamma | 0.057 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.009 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.409 |
MDCK | 0.0000214 |
BBB | 0.152 |
PPB | 0.976305 |
VDSS | 1.395 |
FU | 0.0177899 |
CYP1A2-inh | 0.862 |
CYP1A2-sub | 0.429 |
CYP2c19-inh | 0.772 |
CYP2c19-sub | 0.069 |
CYP2c9-inh | 0.601 |
CYP2c9-sub | 0.773 |
CYP2d6-inh | 0.072 |
CYP2d6-sub | 0.092 |
CYP3a4-inh | 0.127 |
CYP3a4-sub | 0.157 |
CL | 9.294 |
T12 | 0.629 |
hERG | 0.04 |
Ames | 0.004 |
ROA | 0.008 |
SkinSen | 0.72 |
Carcinogencity | 0.143 |
EI | 0.984 |
Respiratory | 0.058 |
NR-Aromatase | 0.017 |
Antiviral | Yes |
Prediction | 0.743838 |