Chemoinformaics analysis of Anthraquinones Emodin


Molecular Weight 270.24 nRot 0
Heavy Atom Molecular Weight 260.16 nRig 18
Exact Molecular Weight 270.053 nRing 3
Solubility: LogS -5.594 nHRing 0
Solubility: LogP 3.856 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 2
nHetero 5 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 5 No. of Arom Bond 12
nHA 5 APOL 35.7279
nHD 3 BPOL 11.7681
QED 0.579
Synth 2.409
Natural Product Likeliness 1.194
NR-PPAR-gamma 0.919
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.014
Pgp-sub 0.006
HIA 0.016
CACO-2 -5.149
MDCK 0.000011
BBB 0.056
PPB 0.992949
VDSS 0.482
FU 0.0164039
CYP1A2-inh 0.95
CYP1A2-sub 0.338
CYP2c19-inh 0.103
CYP2c19-sub 0.054
CYP2c9-inh 0.575
CYP2c9-sub 0.479
CYP2d6-inh 0.378
CYP2d6-sub 0.184
CYP3a4-inh 0.651
CYP3a4-sub 0.114
CL 9.245
T12 0.385
hERG 0.039
Ames 0.823
ROA 0.096
SkinSen 0.678
Carcinogencity 0.301
EI 0.961
Respiratory 0.076
NR-Aromatase 0.241
Antiviral Yes
Prediction 0.698331