Chemoinformaics analysis of Benzene, 1-ethyl-3-(1-methylethyl)-


Molecular Weight 148.249 nRot 2
Heavy Atom Molecular Weight 132.121 nRig 6
Exact Molecular Weight 148.125 nRing 1
Solubility: LogS -4.452 nHRing 0
Solubility: LogP 4.365 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 1
nHetero 0 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 0 No. of Arom Bond 6
nHA 0 APOL 29.0387
nHD 0 BPOL 16.0513
QED 0.603
Synth 1.514
Natural Product Likeliness -0.313
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.057
Pgp-sub 0.009
HIA 0.004
CACO-2 -4.324
MDCK 0.0000176
BBB 0.778
PPB 0.958544
VDSS 1.773
FU 0.0378647
CYP1A2-inh 0.962
CYP1A2-sub 0.923
CYP2c19-inh 0.834
CYP2c19-sub 0.767
CYP2c9-inh 0.698
CYP2c9-sub 0.391
CYP2d6-inh 0.9
CYP2d6-sub 0.24
CYP3a4-inh 0.182
CYP3a4-sub 0.423
CL 7.142
T12 0.297
hERG 0.037
Ames 0.014
ROA 0.048
SkinSen 0.179
Carcinogencity 0.098
EI 0.991
Respiratory 0.039
NR-Aromatase 0.004
Antiviral No
Prediction 0.796554