Chemoinformaics analysis of 3-(4-Methoxyphenyl)-2-propen-1-ol


Molecular Weight 164.204 nRot 3
Heavy Atom Molecular Weight 152.108 nRig 7
Exact Molecular Weight 164.084 nRing 1
Solubility: LogS -1.632 nHRing 0
Solubility: LogP 1.649 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 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 10 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 26.3055
nHD 1 BPOL 13.7745
QED 0.736
Synth 1.808
Natural Product Likeliness 0.948
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.03
HIA 0.007
CACO-2 -4.361
MDCK 0.0000152
BBB 0.929
PPB 0.771598
VDSS 1.238
FU 0.141956
CYP1A2-inh 0.96
CYP1A2-sub 0.845
CYP2c19-inh 0.353
CYP2c19-sub 0.664
CYP2c9-inh 0.049
CYP2c9-sub 0.932
CYP2d6-inh 0.066
CYP2d6-sub 0.892
CYP3a4-inh 0.17
CYP3a4-sub 0.36
CL 9.691
T12 0.821
hERG 0.079
Ames 0.373
ROA 0.034
SkinSen 0.932
Carcinogencity 0.867
EI 0.992
Respiratory 0.054
NR-Aromatase 0.023
Antiviral No
Prediction 0.896044