Chemoinformaics analysis of 8-HYDROXYGENISTEIN


Molecular Weight 286.239 nRot 1
Heavy Atom Molecular Weight 276.159 nRig 18
Exact Molecular Weight 286.048 nRing 3
Solubility: LogS -3.461 nHRing 1
Solubility: LogP 2.029 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 2
nHetero 6 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 6 No. of Arom Bond 17
nHA 6 APOL 36.5299
nHD 4 BPOL 12.6361
QED 0.403
Synth 2.494
Natural Product Likeliness 1.528
NR-PPAR-gamma 0.953
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.032
HIA 0.01
CACO-2 -5.126
MDCK 0.00000616
BBB 0.008
PPB 0.982542
VDSS 0.48
FU 0.0378317
CYP1A2-inh 0.953
CYP1A2-sub 0.114
CYP2c19-inh 0.107
CYP2c19-sub 0.045
CYP2c9-inh 0.673
CYP2c9-sub 0.694
CYP2d6-inh 0.625
CYP2d6-sub 0.231
CYP3a4-inh 0.193
CYP3a4-sub 0.08
CL 7.861
T12 0.918
hERG 0.058
Ames 0.517
ROA 0.443
SkinSen 0.936
Carcinogencity 0.372
EI 0.927
Respiratory 0.074
NR-Aromatase 0.766
Antiviral Yes
Prediction 0.724554