Chemoinformaics analysis of Calconcarboxylic acid


Molecular Weight 438.417 nRot 4
Heavy Atom Molecular Weight 424.305 nRig 26
Exact Molecular Weight 438.052 nRing 4
Solubility: LogS -0.521 nHRing 0
Solubility: LogP 4.515 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 45 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 31 No. of Aromatic Carbocycles 4
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 20
No. of Oxygen atom 7 No. of Arom Bond 22
nHA 7 APOL 55.1191
nHD 4 BPOL 22.7089
QED 0.264
Synth 2.767
Natural Product Likeliness -0.017
NR-PPAR-gamma 0.052
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.59
CACO-2 -5.682
MDCK 0.0000111
BBB 0.002
PPB 0.992066
VDSS 0.249
FU 0.00885967
CYP1A2-inh 0.372
CYP1A2-sub 0.073
CYP2c19-inh 0.032
CYP2c19-sub 0.054
CYP2c9-inh 0.531
CYP2c9-sub 0.324
CYP2d6-inh 0.088
CYP2d6-sub 0.114
CYP3a4-inh 0.011
CYP3a4-sub 0.007
CL 0.711
T12 0.638
hERG 0.027
Ames 0.093
ROA 0.028
SkinSen 0.445
Carcinogencity 0.373
EI 0.308
Respiratory 0.938
NR-Aromatase 0.003
Antiviral Yes
Prediction 0.673929