Chemoinformaics analysis of Oxydihydroartocarpesin


Molecular Weight 370.357 nRot 3
Heavy Atom Molecular Weight 352.213 nRig 19
Exact Molecular Weight 370.105 nRing 3
Solubility: LogS -3.387 nHRing 1
Solubility: LogP 3.786 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 45 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 27 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 7 No. of Arom Bond 17
nHA 7 APOL 51.0163
nHD 5 BPOL 20.6617
QED 0.479
Synth 3.111
Natural Product Likeliness 1.867
NR-PPAR-gamma 0.97
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.005
Pgp-sub 0.587
HIA 0.033
CACO-2 -4.951
MDCK 0.0000138
BBB 0.004
PPB 0.980815
VDSS 0.456
FU 0.0509686
CYP1A2-inh 0.934
CYP1A2-sub 0.284
CYP2c19-inh 0.175
CYP2c19-sub 0.053
CYP2c9-inh 0.821
CYP2c9-sub 0.895
CYP2d6-inh 0.687
CYP2d6-sub 0.244
CYP3a4-inh 0.636
CYP3a4-sub 0.099
CL 4.989
T12 0.831
hERG 0.073
Ames 0.336
ROA 0.025
SkinSen 0.932
Carcinogencity 0.332
EI 0.893
Respiratory 0.168
NR-Aromatase 0.913
Antiviral Yes
Prediction 0.897808