Chemoinformaics analysis of 1,6,7-Trimethylnaphthalene


Molecular Weight 170.255 nRot 0
Heavy Atom Molecular Weight 156.143 nRig 11
Exact Molecular Weight 170.11 nRing 2
Solubility: LogS -5.637 nHRing 0
Solubility: LogP 4.7 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 2
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 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 10
No. of Oxygen atom 0 No. of Arom Bond 11
nHA 0 APOL 31.0451
nHD 0 BPOL 14.0449
QED 0.564
Synth 1.672
Natural Product Likeliness -0.182
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.087
Pgp-sub 0.275
HIA 0.006
CACO-2 -4.593
MDCK 0.0000186
BBB 0.818
PPB 0.966695
VDSS 0.848
FU 0.0203959
CYP1A2-inh 0.95
CYP1A2-sub 0.945
CYP2c19-inh 0.815
CYP2c19-sub 0.696
CYP2c9-inh 0.435
CYP2c9-sub 0.825
CYP2d6-inh 0.686
CYP2d6-sub 0.936
CYP3a4-inh 0.366
CYP3a4-sub 0.444
CL 9.639
T12 0.178
hERG 0.037
Ames 0.769
ROA 0.039
SkinSen 0.766
Carcinogencity 0.838
EI 0.996
Respiratory 0.042
NR-Aromatase 0.015
Antiviral No
Prediction 0.641737