Chemoinformaics analysis of 2 – methoxy - 3- (2 – propenyl) phenol


Molecular Weight 340.419 nRot 8
Heavy Atom Molecular Weight 316.227 nRig 14
Exact Molecular Weight 340.167 nRing 2
Solubility: LogS -4.723 nHRing 0
Solubility: LogP 4.512 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 49 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 4 APOL 54.281
nHD 2 BPOL 27.549
QED 0.708
Synth 2.762
Natural Product Likeliness 0.704
NR-PPAR-gamma 0.932
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.997
Pgp-sub 0
HIA 0.009
CACO-2 -4.632
MDCK 0.0000331
BBB 0.01
PPB 1.00973
VDSS 0.427
FU 0.0139582
CYP1A2-inh 0.584
CYP1A2-sub 0.965
CYP2c19-inh 0.832
CYP2c19-sub 0.544
CYP2c9-inh 0.77
CYP2c9-sub 0.929
CYP2d6-inh 0.52
CYP2d6-sub 0.939
CYP3a4-inh 0.715
CYP3a4-sub 0.787
CL 12.79
T12 0.862
hERG 0.008
Ames 0.025
ROA 0.329
SkinSen 0.936
Carcinogencity 0.825
EI 0.595
Respiratory 0.282
NR-Aromatase 0.733
Antiviral No
Prediction 0.677838