Chemoinformaics analysis of 1-butyl-2-methylbenzene


Molecular Weight 148.249 nRot 3
Heavy Atom Molecular Weight 132.121 nRig 6
Exact Molecular Weight 148.125 nRing 1
Solubility: LogS -4.571 nHRing 0
Solubility: LogP 4.502 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 0.616
Synth 1.377
Natural Product Likeliness -0.542
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.02
Pgp-sub 0.006
HIA 0.002
CACO-2 -4.318
MDCK 0.0000181
BBB 0.836
PPB 0.9578
VDSS 2.399
FU 0.036
CYP1A2-inh 0.968
CYP1A2-sub 0.878
CYP2c19-inh 0.804
CYP2c19-sub 0.571
CYP2c9-inh 0.52
CYP2c9-sub 0.775
CYP2d6-inh 0.24
CYP2d6-sub 0.853
CYP3a4-inh 0.17
CYP3a4-sub 0.284
CL 8.485
T12 0.337
hERG 0.063
Ames 0.013
ROA 0.06
SkinSen 0.489
Carcinogencity 0.338
EI 0.995
Respiratory 0.038
NR-Aromatase 0.012
Antiviral No
Prediction 0.794679