Chemoinformaics analysis of 4-Hydroxy-?-ionol


Molecular Weight 210.317 nRot 2
Heavy Atom Molecular Weight 188.141 nRig 7
Exact Molecular Weight 210.162 nRing 1
Solubility: LogS -1.967 nHRing 0
Solubility: LogP 1.844 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 37.9834
nHD 2 BPOL 22.0706
QED 0.735
Synth 3.842
Natural Product Likeliness 2.843
NR-PPAR-gamma 0.697
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.028
Pgp-sub 0.303
HIA 0.013
CACO-2 -4.488
MDCK 0.0000248
BBB 0.607
PPB 0.69844
VDSS 1.674
FU 0.314625
CYP1A2-inh 0.031
CYP1A2-sub 0.187
CYP2c19-inh 0.035
CYP2c19-sub 0.879
CYP2c9-inh 0.011
CYP2c9-sub 0.701
CYP2d6-inh 0.012
CYP2d6-sub 0.647
CYP3a4-inh 0.016
CYP3a4-sub 0.375
CL 6.718
T12 0.617
hERG 0.035
Ames 0.023
ROA 0.194
SkinSen 0.557
Carcinogencity 0.605
EI 0.058
Respiratory 0.96
NR-Aromatase 0.098
Antiviral Yes
Prediction 0.777811