Chemoinformaics analysis of OMEGA-HYDROXYEMODIN


Molecular Weight 286.239 nRot 1
Heavy Atom Molecular Weight 276.159 nRig 17
Exact Molecular Weight 286.048 nRing 3
Solubility: LogS -3.921 nHRing 0
Solubility: LogP 2.661 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 2
nHetero 6 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 6 No. of Arom Bond 12
nHA 6 APOL 36.5299
nHD 4 BPOL 11.7681
QED 0.266
Synth 2.851
Natural Product Likeliness 1.418
NR-PPAR-gamma 0.915
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.002
HIA 0.872
CACO-2 -5.581
MDCK 0.000004
BBB 0.003
PPB 0.947441
VDSS 0.533
FU 0.07742
CYP1A2-inh 0.953
CYP1A2-sub 0.112
CYP2c19-inh 0.024
CYP2c19-sub 0.048
CYP2c9-inh 0.456
CYP2c9-sub 0.421
CYP2d6-inh 0.074
CYP2d6-sub 0.164
CYP3a4-inh 0.115
CYP3a4-sub 0.022
CL 7.044
T12 0.906
hERG 0.015
Ames 0.428
ROA 0.014
SkinSen 0.94
Carcinogencity 0.031
EI 0.924
Respiratory 0.728
NR-Aromatase 0.149
Antiviral Yes
Prediction 0.765019