Chemoinformaics analysis of CINNAMIC-ACID-PYRROLIDIDE


Molecular Weight 296.495 nRot 16
Heavy Atom Molecular Weight 260.207 nRig 2
Exact Molecular Weight 296.272 nRing 0
Solubility: LogS -5.846 nHRing 0
Solubility: LogP 7.539 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 57 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 1 APOL 57.3385
nHD 1 BPOL 36.9835
QED 0.261
Synth 2.048
Natural Product Likeliness 0.828
NR-PPAR-gamma 0.983
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0
HIA 0.007
CACO-2 -4.964
MDCK 0.0000224
BBB 0.069
PPB 0.98852
VDSS 0.815
FU 0.0117575
CYP1A2-inh 0.311
CYP1A2-sub 0.179
CYP2c19-inh 0.231
CYP2c19-sub 0.065
CYP2c9-inh 0.208
CYP2c9-sub 0.991
CYP2d6-inh 0.008
CYP2d6-sub 0.061
CYP3a4-inh 0.063
CYP3a4-sub 0.014
CL 2.555
T12 0.477
hERG 0.045
Ames 0.004
ROA 0.014
SkinSen 0.953
Carcinogencity 0.078
EI 0.965
Respiratory 0.704
NR-Aromatase 0.162
Antiviral No
Prediction 0.58312