Chemoinformaics analysis of 1,1,6-TRIMETHYL-2H-NAPHTHALENE


Molecular Weight 172.271 nRot 0
Heavy Atom Molecular Weight 156.143 nRig 18
Exact Molecular Weight 172.125 nRing 2
Solubility: LogS -0.036 nHRing 0
Solubility: LogP -2.833 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 0.168
Synth 4.986
Natural Product Likeliness 2.055
NR-PPAR-gamma 0.01
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.012
Pgp-sub 0.961
HIA 0.996
CACO-2 -6.128
MDCK 0.00032018
BBB 0.385
PPB 0.0875274
VDSS 0.211
FU 0.605142
CYP1A2-inh 0
CYP1A2-sub 0.037
CYP2c19-inh 0.002
CYP2c19-sub 0.076
CYP2c9-inh 0
CYP2c9-sub 0.028
CYP2d6-inh 0
CYP2d6-sub 0.099
CYP3a4-inh 0.004
CYP3a4-sub 0.005
CL 1.029
T12 0.203
hERG 0.047
Ames 0.12
ROA 0.104
SkinSen 0.015
Carcinogencity 0.027
EI 0.006
Respiratory 0.008
NR-Aromatase 0.14
Antiviral No
Prediction 0.632816