Chemoinformaics analysis of Artedouglasia oxide D


Molecular Weight 250.338 nRot 2
Heavy Atom Molecular Weight 228.162 nRig 13
Exact Molecular Weight 250.157 nRing 2
Solubility: LogS -2.41 nHRing 2
Solubility: LogP 2.63 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 0.295
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.816
Pgp-sub 0
HIA 0.004
CACO-2 -4.404
MDCK 0.0000384
BBB 0.729
PPB 0.789242
VDSS 1.559
FU 0.271351
CYP1A2-inh 0.012
CYP1A2-sub 0.884
CYP2c19-inh 0.05
CYP2c19-sub 0.879
CYP2c9-inh 0.052
CYP2c9-sub 0.056
CYP2d6-inh 0.018
CYP2d6-sub 0.084
CYP3a4-inh 0.624
CYP3a4-sub 0.817
CL 11.021
T12 0.319
hERG 0.022
Ames 0.05
ROA 0.588
SkinSen 0.812
Carcinogencity 0.894
EI 0.215
Respiratory 0.964
NR-Aromatase 0.62
Antiviral Yes
Prediction 0.894734