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

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Chemoinformaics analysis of THALSIMINE


Physiochemical Properties
Molecular Weight 636.745 nRot 5
Heavy Atom Molecular Weight 596.425 nRig 42
Exact Molecular Weight 636.284 nRing 8
Solubility: LogS -6.39 nHRing 4
Solubility: LogP 6.281 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 4
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 87 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 47 No. of Aromatic Carbocycles 4
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 6 No. Saturated Carbocycles 0
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 0
No. of Carbon atom 38 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 24
No. of Oxygen atom 7 No. of Arom Bond 24
nHA 9 APOL 97.9457
nHD 0 BPOL 55.1303
Medicinal Chemistry Properties
QED 0.232
Synth 5.694
Natural Product Likeliness 1.893
NR-PPAR-gamma 0.011
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.999
Pgp-sub 0.97
HIA 0.013
CACO-2 -5.611
Distribution
MDCK 0.0000266
BBB 0.132
PPB 0.827738
VDSS 0.517
Metabolism
FU 0.0641615
CYP1A2-inh 0.043
CYP1A2-sub 0.967
CYP2c19-inh 0.093
CYP2c19-sub 0.963
CYP2c9-inh 0.077
CYP2c9-sub 0.816
CYP2d6-inh 0.001
CYP2d6-sub 0.936
CYP3a4-inh 0.146
CYP3a4-sub 0.958
Excretion
CL 7.281
T12 0.122
Toxicity
hERG 0.972
Ames 0.067
ROA 0.476
SkinSen 0.674
Carcinogencity 0.026
EI 0.004
Respiratory 0.742
NR-Aromatase 0.262
Antiviral Prediction
Antiviral Yes
Prediction 0.966368
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A database of all the medicinal plants having PAN India presence.
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