Chemoinformaics analysis of emodin-monomethyl-ether


Molecular Weight 284.267 nRot 1
Heavy Atom Molecular Weight 272.171 nRig 18
Exact Molecular Weight 284.068 nRing 3
Solubility: LogS -6.12 nHRing 0
Solubility: LogP 4.271 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 2
nHetero 5 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 5 No. of Arom Bond 12
nHA 5 APOL 38.7315
nHD 2 BPOL 15.5105
QED 0.715
Synth 2.307
Natural Product Likeliness 0.921
NR-PPAR-gamma 0.922
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.044
Pgp-sub 0.003
HIA 0.021
CACO-2 -5.078
MDCK 0.0000162
BBB 0.045
PPB 0.99491
VDSS 0.429
FU 0.0106963
CYP1A2-inh 0.947
CYP1A2-sub 0.835
CYP2c19-inh 0.208
CYP2c19-sub 0.064
CYP2c9-inh 0.597
CYP2c9-sub 0.579
CYP2d6-inh 0.343
CYP2d6-sub 0.267
CYP3a4-inh 0.624
CYP3a4-sub 0.15
CL 7.339
T12 0.15
hERG 0.04
Ames 0.856
ROA 0.207
SkinSen 0.258
Carcinogencity 0.536
EI 0.962
Respiratory 0.123
NR-Aromatase 0.168
Antiviral Yes
Prediction 0.803427