Chemoinformaics analysis of Benzylamine
Molecular Weight | 107.156 | nRot | 1 |
Heavy Atom Molecular Weight | 98.084 | nRig | 0 |
Exact Molecular Weight | 107.074 | nRing | 1 |
Solubility: LogS | -8.038 | nHRing | 0 |
Solubility: LogP | 15.402 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 17 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 8 | No. of Aromatic Carbocycles | 1 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 9 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 7 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 0 | No. of Arom Bond | 6 |
nHA | 1 | APOL | 18.7911 |
nHD | 1 | BPOL | 8.45886 |
QED | 0.08 |
Synth | 1.58 |
Natural Product Likeliness | 0.198 |
NR-PPAR-gamma | 0.088 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.006 |
CACO-2 | -5.691 |
MDCK | 0.00000072 |
BBB | 0 |
PPB | 1.0325 |
VDSS | 5.757 |
FU | 0.00493583 |
CYP1A2-inh | 0.015 |
CYP1A2-sub | 0.097 |
CYP2c19-inh | 0.067 |
CYP2c19-sub | 0.038 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.985 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.005 |
CYP3a4-inh | 0.082 |
CYP3a4-sub | 0.004 |
CL | 4.566 |
T12 | 0.003 |
hERG | 0.776 |
Ames | 0.009 |
ROA | 0.003 |
SkinSen | 0.989 |
Carcinogencity | 0.009 |
EI | 0.912 |
Respiratory | 0.143 |
NR-Aromatase | 0.05 |
Antiviral | No |
Prediction | 0.912002 |