Chemoinformaics analysis of OBACUNONE-17-O-BETA-D-GLUCOSIDE


Molecular Weight 634.675 nRot 6
Heavy Atom Molecular Weight 592.339 nRig 34
Exact Molecular Weight 634.263 nRing 6
Solubility: LogS -3.357 nHRing 4
Solubility: LogP 1.742 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 87 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 45 No. of Aromatic Carbocycles 0
nHetero 13 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 2
No. of Carbon atom 32 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 13 No. of Arom Bond 5
nHA 12 APOL 91.8713
nHD 5 BPOL 53.4187
QED 0.221
Synth 6.231
Natural Product Likeliness 2.764
NR-PPAR-gamma 0.937
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.004
Pgp-sub 0.706
HIA 0.954
CACO-2 -5.913
MDCK 0.00025254
BBB 0.234
PPB 0.791958
VDSS 0.461
FU 0.229013
CYP1A2-inh 0
CYP1A2-sub 0.107
CYP2c19-inh 0.008
CYP2c19-sub 0.447
CYP2c9-inh 0.003
CYP2c9-sub 0.065
CYP2d6-inh 0.002
CYP2d6-sub 0.075
CYP3a4-inh 0.052
CYP3a4-sub 0.066
CL 2.747
T12 0.294
hERG 0.003
Ames 0.114
ROA 0.984
SkinSen 0.01
Carcinogencity 0.812
EI 0.005
Respiratory 0.972
NR-Aromatase 0.794
Antiviral Yes
Prediction 0.851686