Chemoinformaics analysis of 2-Methoxy-4-vinylphenol


Molecular Weight 150.177 nRot 2
Heavy Atom Molecular Weight 140.097 nRig 7
Exact Molecular Weight 150.068 nRing 1
Solubility: LogS -2.071 nHRing 0
Solubility: LogP 2.251 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 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 10 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 23.3019
nHD 1 BPOL 11.7681
QED 0.699
Synth 1.931
Natural Product Likeliness 1.011
NR-PPAR-gamma 0.057
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.169
HIA 0.005
CACO-2 -4.453
MDCK 0.0000234
BBB 0.344
PPB 0.872596
VDSS 0.918
FU 0.112989
CYP1A2-inh 0.901
CYP1A2-sub 0.888
CYP2c19-inh 0.102
CYP2c19-sub 0.682
CYP2c9-inh 0.096
CYP2c9-sub 0.882
CYP2d6-inh 0.051
CYP2d6-sub 0.898
CYP3a4-inh 0.06
CYP3a4-sub 0.337
CL 13.581
T12 0.874
hERG 0.024
Ames 0.1
ROA 0.348
SkinSen 0.596
Carcinogencity 0.73
EI 0.99
Respiratory 0.787
NR-Aromatase 0.038
Antiviral No
Prediction 0.890738