Chemoinformaics analysis of Phenol,2-methoxy-4-(1-propenyl)


Molecular Weight 206.241 nRot 3
Heavy Atom Molecular Weight 192.129 nRig 8
Exact Molecular Weight 206.094 nRing 1
Solubility: LogS -3.137 nHRing 0
Solubility: LogP 2.59 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 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 12 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 31.7811
nHD 0 BPOL 18.3849
QED 0.563
Synth 1.96
Natural Product Likeliness 0.677
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.89
Pgp-sub 0.006
HIA 0.008
CACO-2 -4.614
MDCK 0.0000258
BBB 0.995
PPB 0.847309
VDSS 0.824
FU 0.193737
CYP1A2-inh 0.972
CYP1A2-sub 0.726
CYP2c19-inh 0.585
CYP2c19-sub 0.812
CYP2c9-inh 0.177
CYP2c9-sub 0.864
CYP2d6-inh 0.023
CYP2d6-sub 0.894
CYP3a4-inh 0.073
CYP3a4-sub 0.403
CL 7.833
T12 0.84
hERG 0.015
Ames 0.024
ROA 0.027
SkinSen 0.962
Carcinogencity 0.683
EI 0.961
Respiratory 0.23
NR-Aromatase 0.025
Antiviral No
Prediction 0.655854