Chemoinformaics analysis of Thalifendine chloride


Molecular Weight 357.793 nRot 1
Heavy Atom Molecular Weight 341.665 nRig 25
Exact Molecular Weight 357.077 nRing 5
Solubility: LogS -6.571 nHRing 3
Solubility: LogP 4.154 No. of Aliphatic Rings 2
Acid Count 1 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 41 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 16
No. of Oxygen atom 4 No. of Arom Bond 17
nHA 4 APOL 48.8867
nHD 1 BPOL 22.9693
QED 0.7
Synth 2.923
Natural Product Likeliness 1.683
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.008
Pgp-sub 0.999
HIA 0.004
CACO-2 -5.152
MDCK 0.0000235
BBB 0.594
PPB 0.959296
VDSS 0.959
FU 0.0282284
CYP1A2-inh 0.942
CYP1A2-sub 0.729
CYP2c19-inh 0.052
CYP2c19-sub 0.364
CYP2c9-inh 0.014
CYP2c9-sub 0.585
CYP2d6-inh 0.951
CYP2d6-sub 0.909
CYP3a4-inh 0.261
CYP3a4-sub 0.22
CL 14.725
T12 0.289
hERG 0.165
Ames 0.436
ROA 0.13
SkinSen 0.931
Carcinogencity 0.908
EI 0.113
Respiratory 0.91
NR-Aromatase 0.713
Antiviral Yes
Prediction 0.671808