Chemoinformaics analysis of 1-(3-Methylbutyl)-2,3,5-trimethylbenzene


Molecular Weight 190.33 nRot 3
Heavy Atom Molecular Weight 168.154 nRig 6
Exact Molecular Weight 190.172 nRing 1
Solubility: LogS -6.055 nHRing 0
Solubility: LogP 5.7 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 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 38.0494
nHD 0 BPOL 22.0706
QED 0.67
Synth 1.974
Natural Product Likeliness 0
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.135
Pgp-sub 0.008
HIA 0.007
CACO-2 -4.559
MDCK 0.0000183
BBB 0.855
PPB 0.969647
VDSS 2.617
FU 0.0227397
CYP1A2-inh 0.412
CYP1A2-sub 0.914
CYP2c19-inh 0.756
CYP2c19-sub 0.914
CYP2c9-inh 0.554
CYP2c9-sub 0.871
CYP2d6-inh 0.177
CYP2d6-sub 0.894
CYP3a4-inh 0.363
CYP3a4-sub 0.333
CL 9.422
T12 0.202
hERG 0.023
Ames 0.03
ROA 0.019
SkinSen 0.265
Carcinogencity 0.11
EI 0.992
Respiratory 0.028
NR-Aromatase 0.007
Antiviral Yes
Prediction 0.676766