Chemoinformaics analysis of Panaquinquecol 7


Molecular Weight 276.376 nRot 9
Heavy Atom Molecular Weight 252.184 nRig 6
Exact Molecular Weight 276.173 nRing 1
Solubility: LogS -4.084 nHRing 1
Solubility: LogP 3.964 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 44 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 17 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 46.799
nHD 1 BPOL 26.681
QED 0.304
Synth 3.985
Natural Product Likeliness 2.089
NR-PPAR-gamma 0.712
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.284
Pgp-sub 0.001
HIA 0.017
CACO-2 -4.254
MDCK 0.0000309
BBB 0.01
PPB 0.984776
VDSS 1.364
FU 0.0118083
CYP1A2-inh 0.147
CYP1A2-sub 0.459
CYP2c19-inh 0.813
CYP2c19-sub 0.482
CYP2c9-inh 0.754
CYP2c9-sub 0.927
CYP2d6-inh 0.007
CYP2d6-sub 0.13
CYP3a4-inh 0.501
CYP3a4-sub 0.081
CL 9.418
T12 0.36
hERG 0.004
Ames 0.433
ROA 0.234
SkinSen 0.952
Carcinogencity 0.706
EI 0.979
Respiratory 0.939
NR-Aromatase 0.916
Antiviral Yes
Prediction 0.771191