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

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Chemoinformaics analysis of Teupolin II


Physiochemical Properties
Molecular Weight 404.459 nRot 3
Heavy Atom Molecular Weight 376.235 nRig 26
Exact Molecular Weight 404.184 nRing 5
Solubility: LogS -4.182 nHRing 3
Solubility: LogP 1.98 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 57 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 29 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 2
No. of Carbon atom 22 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 7 No. of Arom Bond 5
nHA 7 APOL 61.0242
nHD 1 BPOL 36.7698
Medicinal Chemistry Properties
QED 0.611
Synth 5.647
Natural Product Likeliness 3.406
NR-PPAR-gamma 0.932
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.886
Pgp-sub 0.263
HIA 0.006
CACO-2 -5.188
Distribution
MDCK 0.00004
BBB 0.741
PPB 0.856604
VDSS 1.771
Metabolism
FU 0.152235
CYP1A2-inh 0.025
CYP1A2-sub 0.175
CYP2c19-inh 0.098
CYP2c19-sub 0.367
CYP2c9-inh 0.174
CYP2c9-sub 0.044
CYP2d6-inh 0.011
CYP2d6-sub 0.169
CYP3a4-inh 0.753
CYP3a4-sub 0.411
Excretion
CL 7.034
T12 0.609
Toxicity
hERG 0.108
Ames 0.442
ROA 0.984
SkinSen 0.315
Carcinogencity 0.784
EI 0.253
Respiratory 0.97
NR-Aromatase 0.812
Antiviral Prediction
Antiviral Yes
Prediction 0.624677
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