Chemoinformaics analysis of 1-METHOXY-4-METHYL-2-PROPAN-2-YLBENZENE


Molecular Weight 164.248 nRot 2
Heavy Atom Molecular Weight 148.12 nRig 20
Exact Molecular Weight 164.12 nRing 1
Solubility: LogS -5.427 nHRing 0
Solubility: LogP 5.023 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 12 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 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 1 No. of Arom Bond 6
nHA 1 APOL 29.8407
nHD 0 BPOL 17.7873
QED 0.626
Synth 4.304
Natural Product Likeliness 2.146
NR-PPAR-gamma 0.021
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.036
Pgp-sub 0
HIA 0.006
CACO-2 -4.689
MDCK 0.000022
BBB 0.232
PPB 0.982225
VDSS 1.433
FU 0.0281157
CYP1A2-inh 0.189
CYP1A2-sub 0.592
CYP2c19-inh 0.129
CYP2c19-sub 0.937
CYP2c9-inh 0.272
CYP2c9-sub 0.579
CYP2d6-inh 0.04
CYP2d6-sub 0.833
CYP3a4-inh 0.316
CYP3a4-sub 0.411
CL 20.325
T12 0.067
hERG 0.053
Ames 0.021
ROA 0.017
SkinSen 0.924
Carcinogencity 0.054
EI 0.036
Respiratory 0.704
NR-Aromatase 0.107
Antiviral No
Prediction 0.786482