Chemoinformaics analysis of 2-Anilino-4-phenylimino-naphthalen-1-one


Molecular Weight 324.383 nRot 3
Heavy Atom Molecular Weight 308.255 nRig 26
Exact Molecular Weight 324.126 nRing 4
Solubility: LogS -4.866 nHRing 0
Solubility: LogP 3.895 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 41 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 3
nHetero 3 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 22 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 18
No. of Oxygen atom 1 No. of Arom Bond 18
nHA 3 APOL 50.4107
nHD 1 BPOL 18.6293
QED 0.641
Synth 2.483
Natural Product Likeliness -0.031
NR-PPAR-gamma 0.964
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.141
Pgp-sub 0
HIA 0.006
CACO-2 -4.899
MDCK 0.0000181
BBB 0.485
PPB 0.99206
VDSS 0.583
FU 0.012715
CYP1A2-inh 0.743
CYP1A2-sub 0.22
CYP2c19-inh 0.759
CYP2c19-sub 0.063
CYP2c9-inh 0.375
CYP2c9-sub 0.076
CYP2d6-inh 0.073
CYP2d6-sub 0.065
CYP3a4-inh 0.148
CYP3a4-sub 0.241
CL 1.19
T12 0.138
hERG 0.075
Ames 0.874
ROA 0.259
SkinSen 0.94
Carcinogencity 0.781
EI 0.968
Respiratory 0.319
NR-Aromatase 0.858
Antiviral Yes
Prediction 0.561454