Chemoinformaics analysis of 1-ETHYL-4-METHYLBENZENE


Molecular Weight 120.195 nRot 1
Heavy Atom Molecular Weight 108.099 nRig 0
Exact Molecular Weight 120.094 nRing 1
Solubility: LogS -5.202 nHRing 0
Solubility: LogP 6.568 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 1
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 0 No. of Arom Bond 6
nHA 0 APOL 23.0315
nHD 0 BPOL 12.0385
QED 0.382
Synth 2.347
Natural Product Likeliness 0.793
NR-PPAR-gamma 0.679
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.292
HIA 0.009
CACO-2 -4.79
MDCK 0.0000234
BBB 0.061
PPB 0.977039
VDSS 1.101
FU 0.0159763
CYP1A2-inh 0.336
CYP1A2-sub 0.193
CYP2c19-inh 0.276
CYP2c19-sub 0.056
CYP2c9-inh 0.144
CYP2c9-sub 0.939
CYP2d6-inh 0.016
CYP2d6-sub 0.063
CYP3a4-inh 0.164
CYP3a4-sub 0.041
CL 6.169
T12 0.242
hERG 0.194
Ames 0.009
ROA 0.013
SkinSen 0.937
Carcinogencity 0.034
EI 0.968
Respiratory 0.457
NR-Aromatase 0.157
Antiviral No
Prediction 0.910738