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

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Chemoinformaics analysis of Thebaine


Physiochemical Properties
Molecular Weight 311.381 nRot 2
Heavy Atom Molecular Weight 290.213 nRig 22
Exact Molecular Weight 311.152 nRing 5
Solubility: LogS -3.056 nHRing 2
Solubility: LogP 2.786 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 2
Atoms Count 44 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 23 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 21 No. of Saturated Hetero Cycles 1
No. of Carbon atom 19 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 4 APOL 49.2387
nHD 0 BPOL 27.9853
Medicinal Chemistry Properties
QED 0.839
Synth 5.126
Natural Product Likeliness 2.197
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.628
Pgp-sub 0.452
HIA 0.004
CACO-2 -4.759
Distribution
MDCK 0.0000186
BBB 0.997
PPB 0.591489
VDSS 2.69
Metabolism
FU 0.390286
CYP1A2-inh 0.109
CYP1A2-sub 0.639
CYP2c19-inh 0.061
CYP2c19-sub 0.952
CYP2c9-inh 0.028
CYP2c9-sub 0.202
CYP2d6-inh 0.474
CYP2d6-sub 0.916
CYP3a4-inh 0.019
CYP3a4-sub 0.932
Excretion
CL 8.871
T12 0.523
Toxicity
hERG 0.873
Ames 0.241
ROA 0.96
SkinSen 0.605
Carcinogencity 0.817
EI 0.011
Respiratory 0.965
NR-Aromatase 0.032
Antiviral Prediction
Antiviral Yes
Prediction 0.759927
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A database of all the medicinal plants having PAN India presence.
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