Chemoinformaics analysis of 1-Nonyl-1,2,3,4-tetrahydronaphthalene


Molecular Weight 258.449 nRot 8
Heavy Atom Molecular Weight 228.209 nRig 11
Exact Molecular Weight 258.235 nRing 2
Solubility: LogS -7.014 nHRing 0
Solubility: LogP 7.735 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 49 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 1
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 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 51.7338
nHD 0 BPOL 30.0962
QED 0.484
Synth 2.357
Natural Product Likeliness 0.282
NR-PPAR-gamma 0.517
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.206
Pgp-sub 0
HIA 0.002
CACO-2 -4.688
MDCK 0.0000096
BBB 0.18
PPB 0.987
VDSS 2.723
FU 0.0083
CYP1A2-inh 0.362
CYP1A2-sub 0.302
CYP2c19-inh 0.462
CYP2c19-sub 0.121
CYP2c9-inh 0.19
CYP2c9-sub 0.933
CYP2d6-inh 0.189
CYP2d6-sub 0.581
CYP3a4-inh 0.347
CYP3a4-sub 0.184
CL 4.665
T12 0.053
hERG 0.174
Ames 0.056
ROA 0.134
SkinSen 0.95
Carcinogencity 0.058
EI 0.987
Respiratory 0.306
NR-Aromatase 0.497
Antiviral Yes
Prediction 0.599149