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

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Chemoinformaics analysis of THALBADENSINE


Physiochemical Properties
Molecular Weight 594.708 nRot 2
Heavy Atom Molecular Weight 556.404 nRig 42
Exact Molecular Weight 594.273 nRing 8
Solubility: LogS -3.262 nHRing 4
Solubility: LogP 4.995 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 4
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 82 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 44 No. of Aromatic Carbocycles 4
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 10 No. Saturated Carbocycles 0
No. of Hydrogen atom 38 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 92.4701
nHD 2 BPOL 48.4859
Medicinal Chemistry Properties
QED 0.27
Synth 6.07
Natural Product Likeliness 1.927
NR-PPAR-gamma 0.091
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.998
Pgp-sub 0.027
HIA 0.007
CACO-2 -5.613
Distribution
MDCK 0.0000201
BBB 0.263
PPB 0.904634
VDSS 1.055
Metabolism
FU 0.085821
CYP1A2-inh 0.069
CYP1A2-sub 0.959
CYP2c19-inh 0.049
CYP2c19-sub 0.954
CYP2c9-inh 0.029
CYP2c9-sub 0.448
CYP2d6-inh 0.014
CYP2d6-sub 0.954
CYP3a4-inh 0.034
CYP3a4-sub 0.95
Excretion
CL 10.383
T12 0.471
Toxicity
hERG 0.965
Ames 0.112
ROA 0.17
SkinSen 0.933
Carcinogencity 0.043
EI 0.004
Respiratory 0.39
NR-Aromatase 0.633
Antiviral Prediction
Antiviral Yes
Prediction 0.766215
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A database of all the medicinal plants having PAN India presence.
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