Chemoinformaics analysis of 6-hydroxygenistein


Molecular Weight 286.239 nRot 1
Heavy Atom Molecular Weight 276.159 nRig 18
Exact Molecular Weight 286.048 nRing 3
Solubility: LogS -3.326 nHRing 1
Solubility: LogP 1.944 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 0.511
Synth 2.451
Natural Product Likeliness 1.444
NR-PPAR-gamma 0.965
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.126
HIA 0.017
CACO-2 -5.116
MDCK 0.00000632
BBB 0.008
PPB 0.984153
VDSS 0.467
FU 0.0421746
CYP1A2-inh 0.935
CYP1A2-sub 0.11
CYP2c19-inh 0.109
CYP2c19-sub 0.047
CYP2c9-inh 0.654
CYP2c9-sub 0.654
CYP2d6-inh 0.684
CYP2d6-sub 0.272
CYP3a4-inh 0.202
CYP3a4-sub 0.071
CL 6.717
T12 0.921
hERG 0.053
Ames 0.243
ROA 0.402
SkinSen 0.947
Carcinogencity 0.345
EI 0.939
Respiratory 0.052
NR-Aromatase 0.434
Antiviral Yes
Prediction 0.725537