Chemoinformaics analysis of Echitamine chloride


Molecular Weight 385.484 nRot 2
Heavy Atom Molecular Weight 356.252 nRig 24
Exact Molecular Weight 385.212 nRing 6
Solubility: LogS -1.423 nHRing 4
Solubility: LogP 0.232 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 57 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 28 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 1
No. of Hydrogen atom 29 No. of Saturated Hetero Cycles 3
No. of Carbon atom 22 No. of Saturated Rings 4
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 5 APOL 61.485
nHD 3 BPOL 34.547
QED 0.407
Synth 6.497
Natural Product Likeliness 2.723
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.734
HIA 0.992
CACO-2 -5.787
MDCK 0.00000788
BBB 0.071
PPB 0.320385
VDSS 1.056
FU 0.666312
CYP1A2-inh 0.005
CYP1A2-sub 0.123
CYP2c19-inh 0.019
CYP2c19-sub 0.89
CYP2c9-inh 0.005
CYP2c9-sub 0.149
CYP2d6-inh 0.022
CYP2d6-sub 0.391
CYP3a4-inh 0.041
CYP3a4-sub 0.934
CL 11.239
T12 0.921
hERG 0.004
Ames 0.126
ROA 0.894
SkinSen 0.033
Carcinogencity 0.571
EI 0.015
Respiratory 0.377
NR-Aromatase 0.007
Antiviral No
Prediction 0.546487