Chemoinformaics analysis of 2-Allyl-4,5-dimethoxyphenol


Molecular Weight 194.23 nRot 4
Heavy Atom Molecular Weight 180.118 nRig 7
Exact Molecular Weight 194.094 nRing 1
Solubility: LogS -2.148 nHRing 0
Solubility: LogP 2.204 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 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 3 No. of Arom Bond 6
nHA 3 APOL 30.1111
nHD 1 BPOL 17.5169
QED 0.746
Synth 2.06
Natural Product Likeliness 1.019
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.458
MDCK 0.000021
BBB 0.239
PPB 0.90525
VDSS 0.925
FU 0.0522018
CYP1A2-inh 0.911
CYP1A2-sub 0.95
CYP2c19-inh 0.339
CYP2c19-sub 0.827
CYP2c9-inh 0.095
CYP2c9-sub 0.842
CYP2d6-inh 0.455
CYP2d6-sub 0.924
CYP3a4-inh 0.124
CYP3a4-sub 0.397
CL 12.844
T12 0.881
hERG 0.012
Ames 0.058
ROA 0.095
SkinSen 0.77
Carcinogencity 0.667
EI 0.93
Respiratory 0.637
NR-Aromatase 0.093
Antiviral No
Prediction 0.705635