Chemoinformaics analysis of BETA-METHYLANTHRAQUINONE


Molecular Weight 222.243 nRot 0
Heavy Atom Molecular Weight 212.163 nRig 18
Exact Molecular Weight 222.068 nRing 3
Solubility: LogS -5.673 nHRing 0
Solubility: LogP 3.876 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 2
nHetero 2 No. of Aromatic Hetero Cycles 0
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 0 No. of Arom Atom 12
No. of Oxygen atom 2 No. of Arom Bond 12
nHA 2 APOL 33.3219
nHD 0 BPOL 11.7681
QED 0.586
Synth 1.683
Natural Product Likeliness -0.011
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.578
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.673
MDCK 0.0000173
BBB 0.139
PPB 0.992899
VDSS 0.784
FU 0.010911
CYP1A2-inh 0.933
CYP1A2-sub 0.681
CYP2c19-inh 0.58
CYP2c19-sub 0.089
CYP2c9-inh 0.532
CYP2c9-sub 0.408
CYP2d6-inh 0.072
CYP2d6-sub 0.284
CYP3a4-inh 0.509
CYP3a4-sub 0.202
CL 2.516
T12 0.07
hERG 0.066
Ames 0.717
ROA 0.165
SkinSen 0.066
Carcinogencity 0.919
EI 0.979
Respiratory 0.049
NR-Aromatase 0.329
Antiviral No
Prediction 0.631621