Chemoinformaics analysis of demethoxyaschantin


Molecular Weight 370.401 nRot 4
Heavy Atom Molecular Weight 348.225 nRig 25
Exact Molecular Weight 370.142 nRing 5
Solubility: LogS -5.253 nHRing 3
Solubility: LogP 2.739 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 49 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 27 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 2
No. of Carbon atom 21 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 6 APOL 54.5514
nHD 0 BPOL 32.4866
QED 0.821
Synth 3.629
Natural Product Likeliness 0.749
NR-PPAR-gamma 0.001
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.996
Pgp-sub 0.001
HIA 0.001
CACO-2 -4.971
MDCK 0.0000734
BBB 0.184
PPB 0.954903
VDSS 1.416
FU 0.0274356
CYP1A2-inh 0.085
CYP1A2-sub 0.935
CYP2c19-inh 0.868
CYP2c19-sub 0.872
CYP2c9-inh 0.57
CYP2c9-sub 0.841
CYP2d6-inh 0.754
CYP2d6-sub 0.923
CYP3a4-inh 0.953
CYP3a4-sub 0.745
CL 11.991
T12 0.094
hERG 0.247
Ames 0.403
ROA 0.077
SkinSen 0.421
Carcinogencity 0.835
EI 0.06
Respiratory 0.191
NR-Aromatase 0.748
Antiviral Yes
Prediction 0.505798