Chemoinformaics analysis of $-n-butyl ether of 11-Epi-Dihydroartemisin


Molecular Weight 312.406 nRot 2
Heavy Atom Molecular Weight 284.182 nRig 19
Exact Molecular Weight 312.194 nRing 5
Solubility: LogS -4.899 nHRing 4
Solubility: LogP 3.749 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 50 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 22 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 4
No. of Carbon atom 17 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 51.0702
nHD 0 BPOL 35.0338
QED 0.733
Synth 5.714
Natural Product Likeliness 3.538
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.155
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.703
MDCK 0.0000412
BBB 0.391
PPB 0.914235
VDSS 2.114
FU 0.028749
CYP1A2-inh 0.018
CYP1A2-sub 0.983
CYP2c19-inh 0.038
CYP2c19-sub 0.949
CYP2c9-inh 0.064
CYP2c9-sub 0.072
CYP2d6-inh 0.008
CYP2d6-sub 0.737
CYP3a4-inh 0.125
CYP3a4-sub 0.551
CL 15.282
T12 0.07
hERG 0.705
Ames 0.798
ROA 0.319
SkinSen 0.091
Carcinogencity 0.817
EI 0.009
Respiratory 0.977
NR-Aromatase 0.022
Antiviral Yes
Prediction 0.885259