Chemoinformaics analysis of 2-METHOXYPHENYL HEXANOATE


Molecular Weight 222.284 nRot 6
Heavy Atom Molecular Weight 204.14 nRig 7
Exact Molecular Weight 222.126 nRing 1
Solubility: LogS -4.158 nHRing 0
Solubility: LogP 3.402 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 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 36.1183
nHD 0 BPOL 22.3977
QED 0.421
Synth 1.567
Natural Product Likeliness -0.009
NR-PPAR-gamma 0.032
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.627
Pgp-sub 0.018
HIA 0.002
CACO-2 -4.494
MDCK 0.0000203
BBB 0.773
PPB 0.944503
VDSS 0.258
FU 0.0540444
CYP1A2-inh 0.987
CYP1A2-sub 0.836
CYP2c19-inh 0.941
CYP2c19-sub 0.666
CYP2c9-inh 0.72
CYP2c9-sub 0.896
CYP2d6-inh 0.02
CYP2d6-sub 0.804
CYP3a4-inh 0.359
CYP3a4-sub 0.238
CL 9.527
T12 0.851
hERG 0.026
Ames 0.008
ROA 0.027
SkinSen 0.951
Carcinogencity 0.49
EI 0.978
Respiratory 0.535
NR-Aromatase 0.068
Antiviral Yes
Prediction 0.58839