Chemoinformaics analysis of HEXYL BENZOATE


Molecular Weight 206.285 nRot 6
Heavy Atom Molecular Weight 188.141 nRig 7
Exact Molecular Weight 206.131 nRing 1
Solubility: LogS -4.753 nHRing 0
Solubility: LogP 4.4 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 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 35.3163
nHD 0 BPOL 20.6617
QED 0.526
Synth 1.399
Natural Product Likeliness -0.107
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.415
MDCK 0.0000253
BBB 0.186
PPB 0.969148
VDSS 1.289
FU 0.0288783
CYP1A2-inh 0.977
CYP1A2-sub 0.464
CYP2c19-inh 0.918
CYP2c19-sub 0.069
CYP2c9-inh 0.687
CYP2c9-sub 0.553
CYP2d6-inh 0.102
CYP2d6-sub 0.098
CYP3a4-inh 0.147
CYP3a4-sub 0.151
CL 10.669
T12 0.643
hERG 0.193
Ames 0.005
ROA 0.013
SkinSen 0.833
Carcinogencity 0.16
EI 0.991
Respiratory 0.124
NR-Aromatase 0.031
Antiviral Yes
Prediction 0.618319