Chemoinformaics analysis of 1-Methoxycanthinone


Molecular Weight 250.257 nRot 1
Heavy Atom Molecular Weight 240.177 nRig 20
Exact Molecular Weight 250.074 nRing 4
Solubility: LogS -3.551 nHRing 3
Solubility: LogP 2.286 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 3
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 16
No. of Oxygen atom 2 No. of Arom Bond 19
nHA 4 APOL 35.5219
nHD 0 BPOL 15.4861
QED 0.521
Synth 2.385
Natural Product Likeliness 0.199
NR-PPAR-gamma 0.774
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.75
MDCK 0.0000206
BBB 0.982
PPB 0.923078
VDSS 0.674
FU 0.0346288
CYP1A2-inh 0.991
CYP1A2-sub 0.934
CYP2c19-inh 0.735
CYP2c19-sub 0.713
CYP2c9-inh 0.66
CYP2c9-sub 0.885
CYP2d6-inh 0.12
CYP2d6-sub 0.901
CYP3a4-inh 0.565
CYP3a4-sub 0.367
CL 8.148
T12 0.679
hERG 0.055
Ames 0.957
ROA 0.054
SkinSen 0.12
Carcinogencity 0.971
EI 0.501
Respiratory 0.772
NR-Aromatase 0.152
Antiviral Yes
Prediction 0.692605