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

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Chemoinformaics analysis of TOONACILIN


Physiochemical Properties
Molecular Weight 554.636 nRot 6
Heavy Atom Molecular Weight 516.332 nRig 28
Exact Molecular Weight 554.252 nRing 5
Solubility: LogS -5.062 nHRing 2
Solubility: LogP 3.176 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 78 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 40 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 1
No. of Carbon atom 31 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 9 No. of Arom Bond 5
nHA 9 APOL 84.3261
nHD 0 BPOL 50.2739
Medicinal Chemistry Properties
QED 0.219
Synth 5.799
Natural Product Likeliness 3.2
NR-PPAR-gamma 0.359
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.001
HIA 0.741
CACO-2 -5.133
Distribution
MDCK 0.000026
BBB 0.913
PPB 0.706399
VDSS 1.743
Metabolism
FU 0.327101
CYP1A2-inh 0.01
CYP1A2-sub 0.083
CYP2c19-inh 0.078
CYP2c19-sub 0.479
CYP2c9-inh 0.462
CYP2c9-sub 0.028
CYP2d6-inh 0.051
CYP2d6-sub 0.068
CYP3a4-inh 0.819
CYP3a4-sub 0.76
Excretion
CL 10.17
T12 0.038
Toxicity
hERG 0.15
Ames 0.01
ROA 0.993
SkinSen 0.044
Carcinogencity 0.391
EI 0.01
Respiratory 0.979
NR-Aromatase 0.136
Antiviral Prediction
Antiviral Yes
Prediction 0.820204
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A database of all the medicinal plants having PAN India presence.
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