Chemoinformaics analysis of 2-Methylanthracene


Molecular Weight 192.261 nRot 0
Heavy Atom Molecular Weight 180.165 nRig 16
Exact Molecular Weight 192.094 nRing 3
Solubility: LogS -6.492 nHRing 0
Solubility: LogP 4.87 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 3
nHetero 0 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 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 14
No. of Oxygen atom 0 No. of Arom Bond 16
nHA 0 APOL 33.0515
nHD 0 BPOL 12.0385
QED 0.466
Synth 1.559
Natural Product Likeliness -0.323
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.035
Pgp-sub 0.061
HIA 0.003
CACO-2 -4.544
MDCK 0.0000155
BBB 0.618
PPB 0.98284
VDSS 0.917
FU 0.0182562
CYP1A2-inh 0.967
CYP1A2-sub 0.407
CYP2c19-inh 0.623
CYP2c19-sub 0.119
CYP2c9-inh 0.37
CYP2c9-sub 0.804
CYP2d6-inh 0.546
CYP2d6-sub 0.902
CYP3a4-inh 0.362
CYP3a4-sub 0.243
CL 9.409
T12 0.231
hERG 0.173
Ames 0.882
ROA 0.067
SkinSen 0.946
Carcinogencity 0.86
EI 0.993
Respiratory 0.038
NR-Aromatase 0.076
Antiviral Yes
Prediction 0.638697