Chemoinformaics analysis of BENZENEPROPANOIC ACID, 3-PHENYLPROPYL ESTER


Molecular Weight 268.356 nRot 7
Heavy Atom Molecular Weight 248.196 nRig 13
Exact Molecular Weight 268.146 nRing 2
Solubility: LogS -4.992 nHRing 0
Solubility: LogP 4.269 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 40 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 2
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 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 2 No. of Arom Bond 12
nHA 2 APOL 44.9999
nHD 0 BPOL 22.6681
QED 0.564
Synth 1.512
Natural Product Likeliness -0.053
NR-PPAR-gamma 0.049
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.69
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.665
MDCK 0.000024
BBB 0.383
PPB 0.968468
VDSS 0.772
FU 0.0167833
CYP1A2-inh 0.992
CYP1A2-sub 0.211
CYP2c19-inh 0.966
CYP2c19-sub 0.061
CYP2c9-inh 0.933
CYP2c9-sub 0.089
CYP2d6-inh 0.47
CYP2d6-sub 0.089
CYP3a4-inh 0.448
CYP3a4-sub 0.47
CL 11.411
T12 0.746
hERG 0.357
Ames 0.03
ROA 0.026
SkinSen 0.948
Carcinogencity 0.588
EI 0.939
Respiratory 0.045
NR-Aromatase 0.033
Antiviral No
Prediction 0.550795