Chemoinformaics analysis of 1-beta-2-beta-dihydroxypomolic acid


Molecular Weight 504.708 nRot 1
Heavy Atom Molecular Weight 456.324 nRig 27
Exact Molecular Weight 504.345 nRing 5
Solubility: LogS -3.959 nHRing 0
Solubility: LogP 3.707 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 84 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 36 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 5 APOL 86.9181
nHD 5 BPOL 49.0219
QED 0.343
Synth 5.248
Natural Product Likeliness 3.174
NR-PPAR-gamma 0.708
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.013
Pgp-sub 0.003
HIA 0.035
CACO-2 -5.572
MDCK 0.00000947
BBB 0.225
PPB 0.9222
VDSS 0.558
FU 0.0887
CYP1A2-inh 0.007
CYP1A2-sub 0.413
CYP2c19-inh 0.003
CYP2c19-sub 0.772
CYP2c9-inh 0.028
CYP2c9-sub 0.264
CYP2d6-inh 0.003
CYP2d6-sub 0.098
CYP3a4-inh 0.094
CYP3a4-sub 0.119
CL 1.432
T12 0.099
hERG 0.007
Ames 0.009
ROA 0.622
SkinSen 0.053
Carcinogencity 0.007
EI 0.025
Respiratory 0.978
NR-Aromatase 0.876
Antiviral Yes
Prediction 0.561868