Chemoinformaics analysis of Piperidinylbenzopyranone


Molecular Weight 229.279 nRot 1
Heavy Atom Molecular Weight 214.159 nRig 11
Exact Molecular Weight 229.11 nRing 3
Solubility: LogS -1.039 nHRing 2
Solubility: LogP 0.786 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 17 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 No. of Saturated Hetero Cycles 1
No. of Carbon atom 14 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 10
No. of Oxygen atom 2 No. of Arom Bond 11
nHA 3 APOL 36.0859
nHD 0 BPOL 19.3621
QED 0.604
Synth 3.489
Natural Product Likeliness 0.878
NR-PPAR-gamma 0.844
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.264
HIA 0.006
CACO-2 -4.688
MDCK 0.000021
BBB 0.182
PPB 0.558122
VDSS 0.765
FU 0.535264
CYP1A2-inh 0.06
CYP1A2-sub 0.538
CYP2c19-inh 0.045
CYP2c19-sub 0.065
CYP2c9-inh 0.051
CYP2c9-sub 0.858
CYP2d6-inh 0.017
CYP2d6-sub 0.75
CYP3a4-inh 0.01
CYP3a4-sub 0.226
CL 13.109
T12 0.908
hERG 0.011
Ames 0.682
ROA 0.179
SkinSen 0.267
Carcinogencity 0.452
EI 0.095
Respiratory 0.878
NR-Aromatase 0.009
Antiviral No
Prediction 0.720061