Chemoinformaics analysis of Pumilaisoflavone B


Molecular Weight 464.514 nRot 7
Heavy Atom Molecular Weight 436.29 nRig 24
Exact Molecular Weight 464.184 nRing 4
Solubility: LogS -3.764 nHRing 2
Solubility: LogP 5.59 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 62 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 34 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 27 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 7 No. of Arom Bond 17
nHA 7 APOL 69.3742
nHD 1 BPOL 37.6378
QED 0.468
Synth 3.735
Natural Product Likeliness 1.766
NR-PPAR-gamma 0.952
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.997
Pgp-sub 0.001
HIA 0.038
CACO-2 -4.629
MDCK 0.0000179
BBB 0.004
PPB 0.932327
VDSS 0.61
FU 0.0478862
CYP1A2-inh 0.154
CYP1A2-sub 0.956
CYP2c19-inh 0.631
CYP2c19-sub 0.207
CYP2c9-inh 0.87
CYP2c9-sub 0.882
CYP2d6-inh 0.092
CYP2d6-sub 0.902
CYP3a4-inh 0.495
CYP3a4-sub 0.646
CL 2.749
T12 0.13
hERG 0.024
Ames 0.019
ROA 0.87
SkinSen 0.244
Carcinogencity 0.157
EI 0.038
Respiratory 0.854
NR-Aromatase 0.851
Antiviral Yes
Prediction 0.795115