Chemoinformaics analysis of Artedouglosia oxide A


Molecular Weight 250.338 nRot 2
Heavy Atom Molecular Weight 228.162 nRig 13
Exact Molecular Weight 250.157 nRing 2
Solubility: LogS -3.933 nHRing 2
Solubility: LogP 2.376 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 40 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 42.1254
nHD 0 BPOL 26.4106
QED 0.707
Synth 4.654
Natural Product Likeliness 3.14
NR-PPAR-gamma 0.038
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.709
Pgp-sub 0
HIA 0.009
CACO-2 -4.581
MDCK 0.0000253
BBB 0.524
PPB 0.835941
VDSS 2.24
FU 0.142615
CYP1A2-inh 0.014
CYP1A2-sub 0.869
CYP2c19-inh 0.102
CYP2c19-sub 0.909
CYP2c9-inh 0.058
CYP2c9-sub 0.087
CYP2d6-inh 0.02
CYP2d6-sub 0.199
CYP3a4-inh 0.367
CYP3a4-sub 0.706
CL 4.335
T12 0.766
hERG 0.026
Ames 0.087
ROA 0.044
SkinSen 0.896
Carcinogencity 0.886
EI 0.55
Respiratory 0.859
NR-Aromatase 0.34
Antiviral Yes
Prediction 0.894734