Chemoinformaics analysis of Alpinum Isoflavone


Molecular Weight 336.343 nRot 1
Heavy Atom Molecular Weight 320.215 nRig 23
Exact Molecular Weight 336.1 nRing 4
Solubility: LogS -3.291 nHRing 2
Solubility: LogP 4.395 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 41 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 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 5 No. of Arom Bond 17
nHA 5 APOL 48.0787
nHD 2 BPOL 20.3913
QED 0.7
Synth 2.839
Natural Product Likeliness 2.258
NR-PPAR-gamma 0.983
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.028
Pgp-sub 0.001
HIA 0.011
CACO-2 -4.698
MDCK 0.0000207
BBB 0.015
PPB 1.00089
VDSS 0.394
FU 0.00964094
CYP1A2-inh 0.917
CYP1A2-sub 0.213
CYP2c19-inh 0.91
CYP2c19-sub 0.061
CYP2c9-inh 0.88
CYP2c9-sub 0.928
CYP2d6-inh 0.867
CYP2d6-sub 0.592
CYP3a4-inh 0.658
CYP3a4-sub 0.144
CL 2.152
T12 0.506
hERG 0.046
Ames 0.055
ROA 0.817
SkinSen 0.812
Carcinogencity 0.867
EI 0.445
Respiratory 0.463
NR-Aromatase 0.832
Antiviral Yes
Prediction 0.850774