Chemoinformaics analysis of Benzyl propionate


Molecular Weight 164.204 nRot 3
Heavy Atom Molecular Weight 152.108 nRig 0
Exact Molecular Weight 164.084 nRing 1
Solubility: LogS -6.373 nHRing 0
Solubility: LogP 6.615 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 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 26.3055
nHD 0 BPOL 14.6425
QED 0.434
Synth 2.416
Natural Product Likeliness 0.951
NR-PPAR-gamma 0.038
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.484
MDCK 0.0000135
BBB 0.077
PPB 0.980996
VDSS 2.429
FU 0.0159281
CYP1A2-inh 0.578
CYP1A2-sub 0.212
CYP2c19-inh 0.415
CYP2c19-sub 0.078
CYP2c9-inh 0.213
CYP2c9-sub 0.839
CYP2d6-inh 0.231
CYP2d6-sub 0.107
CYP3a4-inh 0.313
CYP3a4-sub 0.07
CL 5.515
T12 0.177
hERG 0.176
Ames 0.005
ROA 0.013
SkinSen 0.945
Carcinogencity 0.034
EI 0.959
Respiratory 0.436
NR-Aromatase 0.021
Antiviral No
Prediction 0.901862