Chemoinformaics analysis of 1,1,2-TRIMETHYL-1,2-DIHYDRONAPHTHALENE


Molecular Weight 172.271 nRot 0
Heavy Atom Molecular Weight 156.143 nRig 11
Exact Molecular Weight 172.125 nRing 2
Solubility: LogS -4.859 nHRing 0
Solubility: LogP 4.452 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 29 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 16 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 32.3787
nHD 0 BPOL 16.0513
QED 0.56
Synth 3.109
Natural Product Likeliness 1.15
NR-PPAR-gamma 0.012
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.834
Pgp-sub 0.009
HIA 0.003
CACO-2 -4.583
MDCK 0.0000229
BBB 0.401
PPB 0.968863
VDSS 4.333
FU 0.0339354
CYP1A2-inh 0.875
CYP1A2-sub 0.812
CYP2c19-inh 0.627
CYP2c19-sub 0.908
CYP2c9-inh 0.324
CYP2c9-sub 0.608
CYP2d6-inh 0.404
CYP2d6-sub 0.867
CYP3a4-inh 0.348
CYP3a4-sub 0.578
CL 9.906
T12 0.161
hERG 0.026
Ames 0.009
ROA 0.061
SkinSen 0.94
Carcinogencity 0.163
EI 0.981
Respiratory 0.62
NR-Aromatase 0.016
Antiviral No
Prediction 0.602816