Chemoinformaics analysis of 1,1,6-Trimethyltetralin


Molecular Weight 174.287 nRot 0
Heavy Atom Molecular Weight 156.143 nRig 11
Exact Molecular Weight 174.141 nRing 2
Solubility: LogS -5.677 nHRing 0
Solubility: LogP 5.051 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 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 13 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 33.7123
nHD 0 BPOL 18.0577
QED 0.563
Synth 2.102
Natural Product Likeliness 0.706
NR-PPAR-gamma 0.109
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.769
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.595
MDCK 0.0000136
BBB 0.433
PPB 0.960365
VDSS 3.187
FU 0.0378923
CYP1A2-inh 0.775
CYP1A2-sub 0.933
CYP2c19-inh 0.693
CYP2c19-sub 0.861
CYP2c9-inh 0.315
CYP2c9-sub 0.785
CYP2d6-inh 0.668
CYP2d6-sub 0.916
CYP3a4-inh 0.204
CYP3a4-sub 0.398
CL 4.889
T12 0.138
hERG 0.059
Ames 0.021
ROA 0.127
SkinSen 0.529
Carcinogencity 0.066
EI 0.987
Respiratory 0.473
NR-Aromatase 0.045
Antiviral No
Prediction 0.615816