Chemoinformaics analysis of 8-Isopropyl-2,5-dimethyl-1,2,3,4-tetrahydronaphthalene


Molecular Weight 202.341 nRot 1
Heavy Atom Molecular Weight 180.165 nRig 11
Exact Molecular Weight 202.172 nRing 2
Solubility: LogS -5.877 nHRing 0
Solubility: LogP 5.38 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 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 15 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 39.7194
nHD 0 BPOL 22.0706
QED 0.639
Synth 2.738
Natural Product Likeliness 0.139
NR-PPAR-gamma 0.013
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.847
Pgp-sub 0.003
HIA 0.006
CACO-2 -4.635
MDCK 0.0000215
BBB 0.676
PPB 0.97888
VDSS 2.747
FU 0.0196924
CYP1A2-inh 0.751
CYP1A2-sub 0.895
CYP2c19-inh 0.493
CYP2c19-sub 0.891
CYP2c9-inh 0.445
CYP2c9-sub 0.896
CYP2d6-inh 0.294
CYP2d6-sub 0.913
CYP3a4-inh 0.275
CYP3a4-sub 0.342
CL 6.153
T12 0.106
hERG 0.016
Ames 0.107
ROA 0.056
SkinSen 0.299
Carcinogencity 0.285
EI 0.871
Respiratory 0.23
NR-Aromatase 0.025
Antiviral Yes
Prediction 0.801098