Chemoinformaics analysis of ANTHRONE, 1,8-DIHYDROXY-3-METHOXY-6-METHYL-


Molecular Weight 270.284 nRot 1
Heavy Atom Molecular Weight 256.172 nRig 16
Exact Molecular Weight 270.089 nRing 3
Solubility: LogS -3.539 nHRing 0
Solubility: LogP 4.347 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 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 4 No. of Arom Bond 12
nHA 4 APOL 39.2631
nHD 2 BPOL 16.6489
QED 0.592
Synth 2.443
Natural Product Likeliness 0.845
NR-PPAR-gamma 0.978
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.007
Pgp-sub 0.012
HIA 0.011
CACO-2 -5.055
MDCK 0.0000074
BBB 0.009
PPB 0.973113
VDSS 0.558
FU 0.0381867
CYP1A2-inh 0.985
CYP1A2-sub 0.904
CYP2c19-inh 0.335
CYP2c19-sub 0.071
CYP2c9-inh 0.615
CYP2c9-sub 0.878
CYP2d6-inh 0.631
CYP2d6-sub 0.792
CYP3a4-inh 0.172
CYP3a4-sub 0.124
CL 9.415
T12 0.715
hERG 0.024
Ames 0.62
ROA 0.39
SkinSen 0.949
Carcinogencity 0.08
EI 0.952
Respiratory 0.823
NR-Aromatase 0.071
Antiviral Yes
Prediction 0.759063