Chemoinformaics analysis of 4-Isopropyl-6-methyltetralone


Molecular Weight 202.297 nRot 1
Heavy Atom Molecular Weight 184.153 nRig 12
Exact Molecular Weight 202.136 nRing 2
Solubility: LogS -5.218 nHRing 0
Solubility: LogP 3.961 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 1 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 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 1 APOL 36.1843
nHD 0 BPOL 18.9257
QED 0.678
Synth 2.775
Natural Product Likeliness 0.955
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.555
Pgp-sub 0.002
HIA 0.002
CACO-2 -4.523
MDCK 0.0000193
BBB 0.971
PPB 0.921597
VDSS 0.529
FU 0.0764399
CYP1A2-inh 0.36
CYP1A2-sub 0.93
CYP2c19-inh 0.805
CYP2c19-sub 0.878
CYP2c9-inh 0.659
CYP2c9-sub 0.823
CYP2d6-inh 0.056
CYP2d6-sub 0.673
CYP3a4-inh 0.3
CYP3a4-sub 0.584
CL 6.995
T12 0.162
hERG 0.04
Ames 0.261
ROA 0.141
SkinSen 0.044
Carcinogencity 0.431
EI 0.324
Respiratory 0.633
NR-Aromatase 0.008
Antiviral Yes
Prediction 0.718137