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

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Chemoinformaics analysis of gamma-Thio-GTP


Physiochemical Properties
Molecular Weight 539.249 nRot 8
Heavy Atom Molecular Weight 523.121 nRig 23
Exact Molecular Weight 538.968 nRing 3
Solubility: LogS -1.041 nHRing 3
Solubility: LogP -3.932 No. of Aliphatic Rings 1
Acid Count 2 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 48 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 32 No. of Aromatic Carbocycles 0
nHetero 22 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 1
No. of Carbon atom 10 No. of Saturated Rings 1
No. of Nitrogen atom 5 No. of Arom Atom 9
No. of Oxygen atom 13 No. of Arom Bond 10
nHA 14 APOL 57.0847
nHD 8 BPOL 51.8793
Medicinal Chemistry Properties
QED 0.172
Synth 6.107
Natural Product Likeliness 0.606
NR-PPAR-gamma 0.001
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.214
HIA 0.993
CACO-2 -6.772
Distribution
MDCK 0.000129379
BBB 0.86
PPB 0.163206
VDSS 0.31
Metabolism
FU 0.749565
CYP1A2-inh 0
CYP1A2-sub 0.482
CYP2c19-inh 0.036
CYP2c19-sub 0.018
CYP2c9-inh 0.001
CYP2c9-sub 0.025
CYP2d6-inh 0.001
CYP2d6-sub 0.016
CYP3a4-inh 0.002
CYP3a4-sub 0.002
Excretion
CL 1.555
T12 0.89
Toxicity
hERG 0.009
Ames 0.187
ROA 0.113
SkinSen 0.341
Carcinogencity 0.633
EI 0.011
Respiratory 0.875
NR-Aromatase 0
Antiviral Prediction
Antiviral Yes
Prediction 0.62314
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A database of all the medicinal plants having PAN India presence.
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