Chemoinformaics analysis of TANAPARTHIN-BETA-PEROXIDE


Molecular Weight 278.304 nRot 0
Heavy Atom Molecular Weight 260.16 nRig 20
Exact Molecular Weight 278.115 nRing 4
Solubility: LogS -2.937 nHRing 2
Solubility: LogP 1.435 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 38 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 2
No. of Carbon atom 15 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 41.0623
nHD 1 BPOL 22.3977
QED 0.313
Synth 5.854
Natural Product Likeliness 3.539
NR-PPAR-gamma 0.929
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.083
Pgp-sub 0
HIA 0.071
CACO-2 -4.823
MDCK 0.000026
BBB 0.847
PPB 0.577991
VDSS 1.05
FU 0.457282
CYP1A2-inh 0.057
CYP1A2-sub 0.888
CYP2c19-inh 0.117
CYP2c19-sub 0.84
CYP2c9-inh 0.105
CYP2c9-sub 0.088
CYP2d6-inh 0.125
CYP2d6-sub 0.376
CYP3a4-inh 0.565
CYP3a4-sub 0.642
CL 6.1
T12 0.244
hERG 0.034
Ames 0.077
ROA 0.987
SkinSen 0.088
Carcinogencity 0.948
EI 0.017
Respiratory 0.983
NR-Aromatase 0.914
Antiviral Yes
Prediction 0.795308