Chemoinformaics analysis of 4-(3-Hydroxypropyl)-2,6-dimethoxyphenol


Molecular Weight 212.245 nRot 5
Heavy Atom Molecular Weight 196.117 nRig 6
Exact Molecular Weight 212.105 nRing 1
Solubility: LogS -1.815 nHRing 0
Solubility: LogP 0.844 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 32.2467
nHD 2 BPOL 19.5233
QED 0.773
Synth 1.897
Natural Product Likeliness 0.86
NR-PPAR-gamma 0.642
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.134
HIA 0.006
CACO-2 -4.386
MDCK 0.0000226
BBB 0.33
PPB 0.494776
VDSS 1.098
FU 0.222935
CYP1A2-inh 0.679
CYP1A2-sub 0.896
CYP2c19-inh 0.103
CYP2c19-sub 0.844
CYP2c9-inh 0.037
CYP2c9-sub 0.678
CYP2d6-inh 0.04
CYP2d6-sub 0.876
CYP3a4-inh 0.048
CYP3a4-sub 0.343
CL 11.293
T12 0.925
hERG 0.051
Ames 0.013
ROA 0.012
SkinSen 0.925
Carcinogencity 0.054
EI 0.944
Respiratory 0.06
NR-Aromatase 0.654
Antiviral No
Prediction 0.657268