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

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Chemoinformaics analysis of Tubotaiwin


Physiochemical Properties
Molecular Weight 324.424 nRot 2
Heavy Atom Molecular Weight 300.232 nRig 0
Exact Molecular Weight 324.184 nRing 5
Solubility: LogS -8.096 nHRing 3
Solubility: LogP 13.966 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 48 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 24 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 2
No. of Carbon atom 20 No. of Saturated Rings 2
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 4 APOL 53.207
nHD 1 BPOL 28.961
Medicinal Chemistry Properties
QED 0.115
Synth 1.096
Natural Product Likeliness 0.081
NR-PPAR-gamma 0.05
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.004
CACO-2 -5.433
Distribution
MDCK 0.0000023
BBB 0.002
PPB 1.01837
VDSS 5.551
Metabolism
FU 0.00656456
CYP1A2-inh 0.028
CYP1A2-sub 0.119
CYP2c19-inh 0.098
CYP2c19-sub 0.051
CYP2c9-inh 0.012
CYP2c9-sub 0.979
CYP2d6-inh 0.03
CYP2d6-sub 0.012
CYP3a4-inh 0.119
CYP3a4-sub 0.01
Excretion
CL 4.233
T12 0.005
Toxicity
hERG 0.508
Ames 0.009
ROA 0.011
SkinSen 0.981
Carcinogencity 0.013
EI 0.923
Respiratory 0.161
NR-Aromatase 0.067
Antiviral Prediction
Antiviral Yes
Prediction 0.624933
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