Chemoinformaics analysis of dihydroartemisic acid


Molecular Weight 236.355 nRot 2
Heavy Atom Molecular Weight 212.163 nRig 12
Exact Molecular Weight 236.178 nRing 2
Solubility: LogS -3.365 nHRing 0
Solubility: LogP 4.88 No. of Aliphatic Rings 2
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 41 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 1 APOL 42.657
nHD 1 BPOL 24.945
QED 0.742
Synth 4.08
Natural Product Likeliness 2.414
NR-PPAR-gamma 0.022
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.005
HIA 0.025
CACO-2 -4.59
MDCK 0.0000165
BBB 0.292
PPB 0.970626
VDSS 0.558
FU 0.0279604
CYP1A2-inh 0.149
CYP1A2-sub 0.64
CYP2c19-inh 0.02
CYP2c19-sub 0.892
CYP2c9-inh 0.082
CYP2c9-sub 0.895
CYP2d6-inh 0.007
CYP2d6-sub 0.143
CYP3a4-inh 0.023
CYP3a4-sub 0.213
CL 3.45
T12 0.772
hERG 0.018
Ames 0.005
ROA 0.173
SkinSen 0.343
Carcinogencity 0.531
EI 0.455
Respiratory 0.925
NR-Aromatase 0.006
Antiviral Yes
Prediction 0.932559