Chemoinformaics analysis of 1,3,5-Triethylbenzene


Molecular Weight 162.276 nRot 3
Heavy Atom Molecular Weight 144.132 nRig 1
Exact Molecular Weight 162.141 nRing 1
Solubility: LogS -7.145 nHRing 0
Solubility: LogP 8.754 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 0 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 12 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 32.0423
nHD 0 BPOL 18.0577
QED 0.231
Synth 2.07
Natural Product Likeliness 0.53
NR-PPAR-gamma 0.069
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.858
MDCK 0.00000582
BBB 0.136
PPB 0.980568
VDSS 3.49
FU 0.00775712
CYP1A2-inh 0.193
CYP1A2-sub 0.18
CYP2c19-inh 0.422
CYP2c19-sub 0.073
CYP2c9-inh 0.11
CYP2c9-sub 0.971
CYP2d6-inh 0.253
CYP2d6-sub 0.074
CYP3a4-inh 0.27
CYP3a4-sub 0.046
CL 4.984
T12 0.069
hERG 0.253
Ames 0.007
ROA 0.023
SkinSen 0.966
Carcinogencity 0.044
EI 0.933
Respiratory 0.359
NR-Aromatase 0.123
Antiviral No
Prediction 0.752139