Chemoinformaics analysis of 4-METHOXYPHENETHYL ALCOHOL


Molecular Weight 152.193 nRot 3
Heavy Atom Molecular Weight 140.097 nRig 6
Exact Molecular Weight 152.084 nRing 1
Solubility: LogS -1.68 nHRing 0
Solubility: LogP 1.412 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 24.6355
nHD 1 BPOL 13.7745
QED 0.705
Synth 1.383
Natural Product Likeliness 0.221
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.011
HIA 0.006
CACO-2 -4.189
MDCK 0.0000212
BBB 0.903
PPB 0.508888
VDSS 2.326
FU 0.284215
CYP1A2-inh 0.902
CYP1A2-sub 0.949
CYP2c19-inh 0.731
CYP2c19-sub 0.698
CYP2c9-inh 0.093
CYP2c9-sub 0.855
CYP2d6-inh 0.177
CYP2d6-sub 0.884
CYP3a4-inh 0.113
CYP3a4-sub 0.516
CL 10.233
T12 0.741
hERG 0.09
Ames 0.065
ROA 0.018
SkinSen 0.718
Carcinogencity 0.609
EI 0.991
Respiratory 0.032
NR-Aromatase 0.013
Antiviral No
Prediction 0.916522