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

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Chemoinformaics analysis of THALSIVASINE


Physiochemical Properties
Molecular Weight 592.692 nRot 3
Heavy Atom Molecular Weight 556.404 nRig 42
Exact Molecular Weight 592.257 nRing 10
Solubility: LogS -5.951 nHRing 6
Solubility: LogP 6.112 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 4
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 80 No. of Aliphatic Hetero Cycles 6
No. of Heavy Atom 44 No. of Aromatic Carbocycles 4
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 8 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 0
No. of Carbon atom 36 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 24
No. of Oxygen atom 6 No. of Arom Bond 24
nHA 8 APOL 91.1366
nHD 1 BPOL 47.6455
Medicinal Chemistry Properties
QED 0.284
Synth 5.752
Natural Product Likeliness 2.01
NR-PPAR-gamma 0.29
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.999
Pgp-sub 0.708
HIA 0.005
CACO-2 -5.767
Distribution
MDCK 0.0000212
BBB 0.136
PPB 0.943635
VDSS 0.595
Metabolism
FU 0.02769
CYP1A2-inh 0.066
CYP1A2-sub 0.963
CYP2c19-inh 0.089
CYP2c19-sub 0.94
CYP2c9-inh 0.079
CYP2c9-sub 0.608
CYP2d6-inh 0.023
CYP2d6-sub 0.938
CYP3a4-inh 0.099
CYP3a4-sub 0.946
Excretion
CL 7.76
T12 0.258
Toxicity
hERG 0.947
Ames 0.08
ROA 0.25
SkinSen 0.824
Carcinogencity 0.04
EI 0.004
Respiratory 0.593
NR-Aromatase 0.361
Antiviral Prediction
Antiviral Yes
Prediction 0.827737
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A database of all the medicinal plants having PAN India presence.
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