Chemoinformaics analysis of 19 -hydroxyasiatic acid


Molecular Weight 504.708 nRot 2
Heavy Atom Molecular Weight 456.324 nRig 27
Exact Molecular Weight 504.345 nRing 5
Solubility: LogS -3.424 nHRing 0
Solubility: LogP 3.23 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 0.361
Synth 5.17
Natural Product Likeliness 3.343
NR-PPAR-gamma 0.611
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.005
Pgp-sub 0.002
HIA 0.464
CACO-2 -5.507
MDCK 0.0000211
BBB 0.902
PPB 0.94187
VDSS 0.605
FU 0.0502616
CYP1A2-inh 0.002
CYP1A2-sub 0.585
CYP2c19-inh 0.003
CYP2c19-sub 0.887
CYP2c9-inh 0.029
CYP2c9-sub 0.151
CYP2d6-inh 0.002
CYP2d6-sub 0.131
CYP3a4-inh 0.096
CYP3a4-sub 0.131
CL 2.323
T12 0.076
hERG 0.001
Ames 0.034
ROA 0.178
SkinSen 0.008
Carcinogencity 0.041
EI 0.021
Respiratory 0.978
NR-Aromatase 0.891
Antiviral Yes
Prediction 0.565885