Chemoinformaics analysis of Prunasetin (Isoflavone)


Molecular Weight 222.243 nRot 1
Heavy Atom Molecular Weight 212.163 nRig 18
Exact Molecular Weight 222.068 nRing 3
Solubility: LogS -3.95 nHRing 1
Solubility: LogP 3.448 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 2
nHetero 2 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 2 No. of Arom Bond 17
nHA 2 APOL 33.3219
nHD 0 BPOL 12.6361
QED 0.631
Synth 1.691
Natural Product Likeliness 0.295
NR-PPAR-gamma 0.05
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.021
Pgp-sub 0.299
HIA 0.003
CACO-2 -4.537
MDCK 0.0000238
BBB 0.094
PPB 0.973668
VDSS 0.913
FU 0.0214822
CYP1A2-inh 0.986
CYP1A2-sub 0.413
CYP2c19-inh 0.787
CYP2c19-sub 0.066
CYP2c9-inh 0.47
CYP2c9-sub 0.701
CYP2d6-inh 0.2
CYP2d6-sub 0.6
CYP3a4-inh 0.049
CYP3a4-sub 0.177
CL 2.404
T12 0.256
hERG 0.086
Ames 0.336
ROA 0.531
SkinSen 0.357
Carcinogencity 0.695
EI 0.983
Respiratory 0.203
NR-Aromatase 0.093
Antiviral Yes
Prediction 0.680344