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

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Chemoinformaics analysis of Tropinone


Physiochemical Properties
Molecular Weight 139.198 nRot 0
Heavy Atom Molecular Weight 126.094 nRig 0
Exact Molecular Weight 139.1 nRing 2
Solubility: LogS -5.051 nHRing 2
Solubility: LogP 5.001 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 2
No. of Carbon atom 8 No. of Saturated Rings 2
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 2 APOL 23.9303
nHD 0 BPOL 15.6197
Medicinal Chemistry Properties
QED 0.496
Synth 1.517
Natural Product Likeliness 0.74
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.002
HIA 0.002
CACO-2 -4.236
Distribution
MDCK 0.0000154
BBB 0.891
PPB 0.962079
VDSS 2.354
Metabolism
FU 0.0369655
CYP1A2-inh 0.939
CYP1A2-sub 0.571
CYP2c19-inh 0.547
CYP2c19-sub 0.81
CYP2c9-inh 0.551
CYP2c9-sub 0.93
CYP2d6-inh 0.02
CYP2d6-sub 0.077
CYP3a4-inh 0.058
CYP3a4-sub 0.149
Excretion
CL 7.303
T12 0.265
Toxicity
hERG 0.037
Ames 0.007
ROA 0.058
SkinSen 0.562
Carcinogencity 0.067
EI 0.985
Respiratory 0.372
NR-Aromatase 0.005
Antiviral Prediction
Antiviral No
Prediction 0.951708
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A database of all the medicinal plants having PAN India presence.
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