Chemoinformaics analysis of HYPOLAETIN-8-O-BETA-D-GLUCOSIDE


Molecular Weight 464.379 nRot 4
Heavy Atom Molecular Weight 444.219 nRig 24
Exact Molecular Weight 464.095 nRing 4
Solubility: LogS -3.887 nHRing 2
Solubility: LogP -0.169 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 53 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 33 No. of Aromatic Carbocycles 2
nHetero 12 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 12 No. of Arom Bond 17
nHA 12 APOL 58.0299
nHD 8 BPOL 26.1401
QED 0.229
Synth 4.07
Natural Product Likeliness 2.052
NR-PPAR-gamma 0.862
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.768
HIA 0.881
CACO-2 -6.284
MDCK 0.0000159
BBB 0.027
PPB 0.859281
VDSS 0.861
FU 0.150575
CYP1A2-inh 0.058
CYP1A2-sub 0.038
CYP2c19-inh 0.012
CYP2c19-sub 0.049
CYP2c9-inh 0.012
CYP2c9-sub 0.202
CYP2d6-inh 0.015
CYP2d6-sub 0.169
CYP3a4-inh 0.037
CYP3a4-sub 0.012
CL 5.368
T12 0.807
hERG 0.016
Ames 0.825
ROA 0.063
SkinSen 0.353
Carcinogencity 0.076
EI 0.052
Respiratory 0.036
NR-Aromatase 0.897
Antiviral Yes
Prediction 0.879597