Chemoinformaics analysis of 1-Methyl-4-(1-methylpropyl)-benzene


Molecular Weight 148.249 nRot 2
Heavy Atom Molecular Weight 132.121 nRig 6
Exact Molecular Weight 148.125 nRing 1
Solubility: LogS -4.613 nHRing 0
Solubility: LogP 4.475 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 0.602
Synth 1.885
Natural Product Likeliness -0.745
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.013
Pgp-sub 0.004
HIA 0.003
CACO-2 -4.329
MDCK 0.0000153
BBB 0.645
PPB 0.953959
VDSS 2.504
FU 0.0499189
CYP1A2-inh 0.964
CYP1A2-sub 0.948
CYP2c19-inh 0.897
CYP2c19-sub 0.842
CYP2c9-inh 0.773
CYP2c9-sub 0.77
CYP2d6-inh 0.315
CYP2d6-sub 0.677
CYP3a4-inh 0.31
CYP3a4-sub 0.64
CL 9.307
T12 0.187
hERG 0.033
Ames 0.026
ROA 0.125
SkinSen 0.179
Carcinogencity 0.214
EI 0.992
Respiratory 0.092
NR-Aromatase 0.005
Antiviral No
Prediction 0.800554