Chemoinformaics analysis of emodin-1-6-dimethyl-ether


Molecular Weight 298.294 nRot 2
Heavy Atom Molecular Weight 284.182 nRig 18
Exact Molecular Weight 298.084 nRing 3
Solubility: LogS -6.024 nHRing 0
Solubility: LogP 3.839 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 2
nHetero 5 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 17 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 41.7351
nHD 1 BPOL 19.2529
QED 0.787
Synth 2.233
Natural Product Likeliness 1.026
NR-PPAR-gamma 0.548
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.103
Pgp-sub 0.002
HIA 0.018
CACO-2 -4.925
MDCK 0.0000296
BBB 0.107
PPB 0.956196
VDSS 0.482
FU 0.0203822
CYP1A2-inh 0.94
CYP1A2-sub 0.924
CYP2c19-inh 0.376
CYP2c19-sub 0.158
CYP2c9-inh 0.593
CYP2c9-sub 0.815
CYP2d6-inh 0.29
CYP2d6-sub 0.604
CYP3a4-inh 0.721
CYP3a4-sub 0.237
CL 9.472
T12 0.137
hERG 0.033
Ames 0.831
ROA 0.246
SkinSen 0.118
Carcinogencity 0.467
EI 0.955
Respiratory 0.183
NR-Aromatase 0.175
Antiviral Yes
Prediction 0.805777