Chemoinformaics analysis of 3-Nitrofluoranthene


Molecular Weight 247.253 nRot 1
Heavy Atom Molecular Weight 238.181 nRig 20
Exact Molecular Weight 247.063 nRing 4
Solubility: LogS -7.205 nHRing 0
Solubility: LogP 4.76 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 3
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 9 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 16
No. of Oxygen atom 2 No. of Arom Bond 17
nHA 2 APOL 35.4251
nHD 0 BPOL 10.1949
QED 0.369
Synth 1.943
Natural Product Likeliness -0.728
NR-PPAR-gamma 0.981
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.009
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.62
MDCK 0.000122185
BBB 0.249
PPB 0.988463
VDSS 0.624
FU 0.00670345
CYP1A2-inh 0.978
CYP1A2-sub 0.188
CYP2c19-inh 0.76
CYP2c19-sub 0.065
CYP2c9-inh 0.684
CYP2c9-sub 0.931
CYP2d6-inh 0.284
CYP2d6-sub 0.914
CYP3a4-inh 0.428
CYP3a4-sub 0.143
CL 2.685
T12 0.056
hERG 0.371
Ames 0.984
ROA 0.052
SkinSen 0.952
Carcinogencity 0.835
EI 0.991
Respiratory 0.855
NR-Aromatase 0.467
Antiviral Yes
Prediction 0.663473