Chemoinformaics analysis of Artemisyl acetate


Molecular Weight 196.29 nRot 4
Heavy Atom Molecular Weight 176.13 nRig 3
Exact Molecular Weight 196.146 nRing 0
Solubility: LogS -2.91 nHRing 0
Solubility: LogP 3.491 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 34.9799
nHD 0 BPOL 22.6681
QED 0.51
Synth 3.771
Natural Product Likeliness 2.217
NR-PPAR-gamma 0.011
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.788
Pgp-sub 0.004
HIA 0.011
CACO-2 -4.419
MDCK 0.0000245
BBB 0.916
PPB 0.801279
VDSS 1.954
FU 0.240624
CYP1A2-inh 0.198
CYP1A2-sub 0.105
CYP2c19-inh 0.11
CYP2c19-sub 0.884
CYP2c9-inh 0.078
CYP2c9-sub 0.798
CYP2d6-inh 0.016
CYP2d6-sub 0.399
CYP3a4-inh 0.089
CYP3a4-sub 0.371
CL 3.078
T12 0.224
hERG 0.004
Ames 0.055
ROA 0.014
SkinSen 0.072
Carcinogencity 0.082
EI 0.905
Respiratory 0.461
NR-Aromatase 0.005
Antiviral No
Prediction 0.673769