Chemoinformaics analysis of BENZOIC ACID ETHYL ESTER


Molecular Weight 150.177 nRot 2
Heavy Atom Molecular Weight 140.097 nRig 7
Exact Molecular Weight 150.068 nRing 1
Solubility: LogS -2.479 nHRing 0
Solubility: LogP 2.691 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 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 23.3019
nHD 0 BPOL 12.6361
QED 0.601
Synth 1.135
Natural Product Likeliness -0.518
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0
HIA 0.003
CACO-2 -4.225
MDCK 0.0000354
BBB 0.309
PPB 0.904883
VDSS 1.765
FU 0.0705916
CYP1A2-inh 0.982
CYP1A2-sub 0.674
CYP2c19-inh 0.831
CYP2c19-sub 0.161
CYP2c9-inh 0.296
CYP2c9-sub 0.27
CYP2d6-inh 0.043
CYP2d6-sub 0.187
CYP3a4-inh 0.023
CYP3a4-sub 0.214
CL 11.339
T12 0.81
hERG 0.077
Ames 0.009
ROA 0.014
SkinSen 0.42
Carcinogencity 0.087
EI 0.993
Respiratory 0.075
NR-Aromatase 0.008
Antiviral No
Prediction 0.901849