Chemoinformaics analysis of 1-Methoxy-2-methylanthracene-9,10-dione


Molecular Weight 252.269 nRot 1
Heavy Atom Molecular Weight 240.173 nRig 32
Exact Molecular Weight 252.079 nRing 3
Solubility: LogS -4.65 nHRing 0
Solubility: LogP 3.243 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 2
nHetero 3 No. of Aromatic Hetero Cycles 0
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 0 No. of Arom Atom 12
No. of Oxygen atom 3 No. of Arom Bond 12
nHA 3 APOL 37.1275
nHD 0 BPOL 15.5105
QED 0.267
Synth 6.71
Natural Product Likeliness 2.827
NR-PPAR-gamma 0.63
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 1
Pgp-sub 0.014
HIA 0.046
CACO-2 -5.207
MDCK 0.0000718
BBB 0.796
PPB 0.791733
VDSS 1.971
FU 0.198478
CYP1A2-inh 0.003
CYP1A2-sub 0.099
CYP2c19-inh 0.037
CYP2c19-sub 0.355
CYP2c9-inh 0.172
CYP2c9-sub 0.032
CYP2d6-inh 0.012
CYP2d6-sub 0.104
CYP3a4-inh 0.599
CYP3a4-sub 0.587
CL 14.446
T12 0.034
hERG 0.036
Ames 0.016
ROA 0.988
SkinSen 0.015
Carcinogencity 0.048
EI 0.02
Respiratory 0.979
NR-Aromatase 0.036
Antiviral Yes
Prediction 0.747961