OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of Tafluposide


Physiochemical Properties
Molecular Weight 1116.71 nRot 15
Heavy Atom Molecular Weight 1081.43 nRig 53
Exact Molecular Weight 1116.13 nRing 9
Solubility: LogS -4.691 nHRing 4
Solubility: LogP 4.281 No. of Aliphatic Rings 5
Acid Count 2 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 111 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 76 No. of Aromatic Carbocycles 4
nHetero 31 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 35 No. of Saturated Hetero Cycles 3
No. of Carbon atom 45 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 24
No. of Oxygen atom 20 No. of Arom Bond 24
nHA 18 APOL 123.728
nHD 2 BPOL 81.8582
Medicinal Chemistry Properties
QED 0.036
Synth 6.303
Natural Product Likeliness 0.786
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.141
Pgp-sub 0
HIA 0.035
CACO-2 -5.434
Distribution
MDCK 0.0000458
BBB 0.001
PPB 0.909601
VDSS 0.495
Metabolism
FU 0.0794307
CYP1A2-inh 0.002
CYP1A2-sub 0.905
CYP2c19-inh 0.07
CYP2c19-sub 0.186
CYP2c9-inh 0.766
CYP2c9-sub 0.349
CYP2d6-inh 0.002
CYP2d6-sub 0.078
CYP3a4-inh 0.581
CYP3a4-sub 0.386
Excretion
CL 2.041
T12 0.119
Toxicity
hERG 0.006
Ames 0.157
ROA 0.187
SkinSen 0.364
Carcinogencity 0.036
EI 0.247
Respiratory 0.327
NR-Aromatase 0.057
Antiviral Prediction
Antiviral Yes
Prediction 0.741804
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