Chemoinformaics analysis of 2-(4-Methoxyphenyl)-3-methyloxirane


Molecular Weight 164.204 nRot 2
Heavy Atom Molecular Weight 152.108 nRig 9
Exact Molecular Weight 164.084 nRing 2
Solubility: LogS -2.982 nHRing 1
Solubility: LogP 2.339 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 1
No. of Carbon atom 10 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 26.3055
nHD 0 BPOL 15.5105
QED 0.625
Synth 2.499
Natural Product Likeliness 0.766
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.464
MDCK 0.0000217
BBB 0.79
PPB 0.712742
VDSS 1.309
FU 0.187204
CYP1A2-inh 0.431
CYP1A2-sub 0.935
CYP2c19-inh 0.66
CYP2c19-sub 0.859
CYP2c9-inh 0.182
CYP2c9-sub 0.822
CYP2d6-inh 0.112
CYP2d6-sub 0.902
CYP3a4-inh 0.113
CYP3a4-sub 0.446
CL 10.066
T12 0.2
hERG 0.024
Ames 0.735
ROA 0.1
SkinSen 0.197
Carcinogencity 0.732
EI 0.901
Respiratory 0.343
NR-Aromatase 0.01
Antiviral No
Prediction 0.892178