Chemoinformaics analysis of Lupinisoflavone D


Molecular Weight 370.357 nRot 2
Heavy Atom Molecular Weight 352.213 nRig 22
Exact Molecular Weight 370.105 nRing 4
Solubility: LogS -3.48 nHRing 2
Solubility: LogP 3.314 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 45 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 27 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 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 51.0163
nHD 4 BPOL 22.3977
QED 0.547
Synth 3.507
Natural Product Likeliness 2.354
NR-PPAR-gamma 0.972
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0.108
HIA 0.014
CACO-2 -5.074
MDCK 0.00000778
BBB 0.011
PPB 0.978736
VDSS 0.412
FU 0.0269436
CYP1A2-inh 0.73
CYP1A2-sub 0.244
CYP2c19-inh 0.181
CYP2c19-sub 0.055
CYP2c9-inh 0.706
CYP2c9-sub 0.861
CYP2d6-inh 0.717
CYP2d6-sub 0.353
CYP3a4-inh 0.275
CYP3a4-sub 0.137
CL 5.144
T12 0.821
hERG 0.025
Ames 0.149
ROA 0.601
SkinSen 0.875
Carcinogencity 0.138
EI 0.475
Respiratory 0.041
NR-Aromatase 0.861
Antiviral Yes
Prediction 0.760198