Chemoinformaics analysis of 1,11-Dimethoxycanthin-6-One


Molecular Weight 280.283 nRot 2
Heavy Atom Molecular Weight 268.187 nRig 20
Exact Molecular Weight 280.085 nRing 4
Solubility: LogS -3.546 nHRing 3
Solubility: LogP 2.234 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 3
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 16
No. of Oxygen atom 3 No. of Arom Bond 19
nHA 5 APOL 39.3275
nHD 0 BPOL 19.2285
QED 0.566
Synth 2.554
Natural Product Likeliness 0.188
NR-PPAR-gamma 0.816
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.001
HIA 0.011
CACO-2 -4.725
MDCK 0.0000209
BBB 0.969
PPB 0.888847
VDSS 0.666
FU 0.0744105
CYP1A2-inh 0.989
CYP1A2-sub 0.96
CYP2c19-inh 0.78
CYP2c19-sub 0.831
CYP2c9-inh 0.731
CYP2c9-sub 0.912
CYP2d6-inh 0.291
CYP2d6-sub 0.917
CYP3a4-inh 0.754
CYP3a4-sub 0.566
CL 8.075
T12 0.638
hERG 0.068
Ames 0.943
ROA 0.076
SkinSen 0.07
Carcinogencity 0.966
EI 0.34
Respiratory 0.84
NR-Aromatase 0.173
Antiviral Yes
Prediction 0.661284