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

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Chemoinformaics analysis of THALIGRISINE


Physiochemical Properties
Molecular Weight 610.751 nRot 9
Heavy Atom Molecular Weight 568.415 nRig 34
Exact Molecular Weight 610.304 nRing 6
Solubility: LogS -3.108 nHRing 2
Solubility: LogP 4.643 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 4
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 87 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 45 No. of Aromatic Carbocycles 4
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 0
No. of Carbon atom 37 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 96.8073
nHD 2 BPOL 52.4987
Medicinal Chemistry Properties
QED 0.224
Synth 3.65
Natural Product Likeliness 0.522
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.999
Pgp-sub 0.012
HIA 0.005
CACO-2 -5.591
Distribution
MDCK 0.0000147
BBB 0.218
PPB 0.916696
VDSS 1.293
Metabolism
FU 0.0731643
CYP1A2-inh 0.073
CYP1A2-sub 0.977
CYP2c19-inh 0.064
CYP2c19-sub 0.965
CYP2c9-inh 0.022
CYP2c9-sub 0.547
CYP2d6-inh 0.034
CYP2d6-sub 0.97
CYP3a4-inh 0.079
CYP3a4-sub 0.951
Excretion
CL 12.44
T12 0.594
Toxicity
hERG 0.972
Ames 0.091
ROA 0.168
SkinSen 0.916
Carcinogencity 0.036
EI 0.004
Respiratory 0.406
NR-Aromatase 0.527
Antiviral Prediction
Antiviral Yes
Prediction 0.852015
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A database of all the medicinal plants having PAN India presence.
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