Chemoinformaics analysis of PHENYL-PROPIONIC-ACID


Molecular Weight 346.464 nRot 17
Heavy Atom Molecular Weight 312.192 nRig 2
Exact Molecular Weight 346.236 nRing 0
Solubility: LogS -3.178 nHRing 0
Solubility: LogP 2.61 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 58 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 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 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 4 APOL 57.543
nHD 4 BPOL 35.845
QED 0.3
Synth 2.789
Natural Product Likeliness 0.687
NR-PPAR-gamma 0.957
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.004
HIA 0.792
CACO-2 -5.73
MDCK 0.0000468
BBB 0.03
PPB 0.950174
VDSS 0.459
FU 0.0190577
CYP1A2-inh 0.038
CYP1A2-sub 0.097
CYP2c19-inh 0.01
CYP2c19-sub 0.05
CYP2c9-inh 0.009
CYP2c9-sub 0.989
CYP2d6-inh 0.005
CYP2d6-sub 0.088
CYP3a4-inh 0.003
CYP3a4-sub 0.003
CL 2.085
T12 0.867
hERG 0.018
Ames 0.007
ROA 0.002
SkinSen 0.089
Carcinogencity 0.064
EI 0.1
Respiratory 0.05
NR-Aromatase 0.031
Antiviral Yes
Prediction 0.796645