Chemoinformaics analysis of Emodin-1-monomethyl ether


Molecular Weight 300.266 nRot 1
Heavy Atom Molecular Weight 288.17 nRig 18
Exact Molecular Weight 300.063 nRing 3
Solubility: LogS -4.639 nHRing 0
Solubility: LogP 3.657 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 22 No. of Aromatic Carbocycles 2
nHetero 6 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 6 No. of Arom Bond 12
nHA 6 APOL 39.5335
nHD 3 BPOL 15.5105
QED 0.634
Synth 2.537
Natural Product Likeliness 1.544
NR-PPAR-gamma 0.945
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.193
Pgp-sub 0.004
HIA 0.128
CACO-2 -5.141
MDCK 0.0000117
BBB 0.013
PPB 1.00045
VDSS 0.362
FU 0.0215341
CYP1A2-inh 0.919
CYP1A2-sub 0.86
CYP2c19-inh 0.062
CYP2c19-sub 0.061
CYP2c9-inh 0.586
CYP2c9-sub 0.23
CYP2d6-inh 0.137
CYP2d6-sub 0.17
CYP3a4-inh 0.409
CYP3a4-sub 0.147
CL 7.085
T12 0.322
hERG 0.025
Ames 0.803
ROA 0.112
SkinSen 0.488
Carcinogencity 0.215
EI 0.942
Respiratory 0.1
NR-Aromatase 0.326
Antiviral Yes
Prediction 0.797222