Chemoinformaics analysis of 4-Hydroxy-beta-ionol


Molecular Weight 210.317 nRot 2
Heavy Atom Molecular Weight 188.141 nRig 7
Exact Molecular Weight 210.162 nRing 1
Solubility: LogS -2.78 nHRing 0
Solubility: LogP 1.867 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 0.777
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.363
HIA 0.007
CACO-2 -4.359
MDCK 0.0000199
BBB 0.628
PPB 0.628441
VDSS 1.026
FU 0.45336
CYP1A2-inh 0.097
CYP1A2-sub 0.702
CYP2c19-inh 0.073
CYP2c19-sub 0.856
CYP2c9-inh 0.018
CYP2c9-sub 0.938
CYP2d6-inh 0.263
CYP2d6-sub 0.861
CYP3a4-inh 0.022
CYP3a4-sub 0.312
CL 6.391
T12 0.63
hERG 0.008
Ames 0.058
ROA 0.124
SkinSen 0.095
Carcinogencity 0.082
EI 0.128
Respiratory 0.789
NR-Aromatase 0.077
Antiviral Yes
Prediction 0.777811