Chemoinformaics analysis of Homoflavoyadorinin-B


Molecular Weight 608.549 nRot 9
Heavy Atom Molecular Weight 576.293 nRig 29
Exact Molecular Weight 608.174 nRing 5
Solubility: LogS -3.59 nHRing 3
Solubility: LogP 0.449 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 75 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 43 No. of Aromatic Carbocycles 2
nHetero 15 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 2
No. of Carbon atom 28 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 15 No. of Arom Bond 17
nHA 15 APOL 80.1274
nHD 7 BPOL 45.1226
QED 0.152
Synth 4.638
Natural Product Likeliness 1.993
NR-PPAR-gamma 0.876
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.992
HIA 0.968
CACO-2 -6.274
MDCK 0.0000501
BBB 0.295
PPB 0.68849
VDSS 0.586
FU 0.212671
CYP1A2-inh 0.017
CYP1A2-sub 0.649
CYP2c19-inh 0.007
CYP2c19-sub 0.137
CYP2c9-inh 0.003
CYP2c9-sub 0.135
CYP2d6-inh 0.005
CYP2d6-sub 0.249
CYP3a4-inh 0.033
CYP3a4-sub 0.058
CL 2.098
T12 0.339
hERG 0.055
Ames 0.52
ROA 0.03
SkinSen 0.028
Carcinogencity 0.105
EI 0.005
Respiratory 0.011
NR-Aromatase 0.908
Antiviral Yes
Prediction 0.865193