Chemoinformaics analysis of 1-(4-HYDROXY-3-METHOXYPHENYL)-3-OXODECANE-5-SULFONIC ACID


Molecular Weight 358.456 nRot 11
Heavy Atom Molecular Weight 332.248 nRig 1
Exact Molecular Weight 358.145 nRing 1
Solubility: LogS -0.455 nHRing 0
Solubility: LogP 0.888 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 50 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 1
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 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 6
No. of Oxygen atom 6 No. of Arom Bond 6
nHA 5 APOL 53.4386
nHD 2 BPOL 35.3434
QED 0.511
Synth 1.813
Natural Product Likeliness -0.249
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.002
HIA 0.002
CACO-2 -4.293
MDCK 0.000116461
BBB 0.995
PPB 0.238786
VDSS 1.056
FU 0.802294
CYP1A2-inh 0.764
CYP1A2-sub 0.535
CYP2c19-inh 0.194
CYP2c19-sub 0.818
CYP2c9-inh 0.024
CYP2c9-sub 0.11
CYP2d6-inh 0.013
CYP2d6-sub 0.363
CYP3a4-inh 0.027
CYP3a4-sub 0.326
CL 11.984
T12 0.792
hERG 0.013
Ames 0.021
ROA 0.013
SkinSen 0.693
Carcinogencity 0.036
EI 0.965
Respiratory 0.162
NR-Aromatase 0.003
Antiviral Yes
Prediction 0.603822