Chemoinformaics analysis of 1,4-Dimethyl-2-(3-methylbenzyl)benzene


Molecular Weight 210.32 nRot 2
Heavy Atom Molecular Weight 192.176 nRig 12
Exact Molecular Weight 210.141 nRing 2
Solubility: LogS -5.662 nHRing 0
Solubility: LogP 5.222 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 2
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 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 0 No. of Arom Bond 12
nHA 0 APOL 38.7223
nHD 0 BPOL 18.0577
QED 0.696
Synth 1.583
Natural Product Likeliness -0.731
NR-PPAR-gamma 0.027
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.889
Pgp-sub 0.004
HIA 0.003
CACO-2 -4.607
MDCK 0.0000219
BBB 0.791
PPB 0.983317
VDSS 0.866
FU 0.0141332
CYP1A2-inh 0.446
CYP1A2-sub 0.934
CYP2c19-inh 0.929
CYP2c19-sub 0.817
CYP2c9-inh 0.684
CYP2c9-sub 0.66
CYP2d6-inh 0.712
CYP2d6-sub 0.922
CYP3a4-inh 0.691
CYP3a4-sub 0.848
CL 11.133
T12 0.359
hERG 0.059
Ames 0.132
ROA 0.008
SkinSen 0.113
Carcinogencity 0.532
EI 0.989
Respiratory 0.023
NR-Aromatase 0.008
Antiviral No
Prediction 0.645317