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

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Chemoinformaics analysis of TRACHELOGENIN


Physiochemical Properties
Molecular Weight 388.416 nRot 7
Heavy Atom Molecular Weight 364.224 nRig 18
Exact Molecular Weight 388.152 nRing 3
Solubility: LogS -4.274 nHRing 1
Solubility: LogP 2.383 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 52 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 28 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 7 No. of Arom Bond 12
nHA 7 APOL 56.687
nHD 2 BPOL 31.889
Medicinal Chemistry Properties
QED 0.702
Synth 3.266
Natural Product Likeliness 1.375
NR-PPAR-gamma 0.243
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.167
Pgp-sub 0.003
HIA 0.006
CACO-2 -4.73
Distribution
MDCK 0.0000241
BBB 0.112
PPB 0.952429
VDSS 0.588
Metabolism
FU 0.0502775
CYP1A2-inh 0.448
CYP1A2-sub 0.904
CYP2c19-inh 0.632
CYP2c19-sub 0.894
CYP2c9-inh 0.63
CYP2c9-sub 0.789
CYP2d6-inh 0.613
CYP2d6-sub 0.936
CYP3a4-inh 0.933
CYP3a4-sub 0.859
Excretion
CL 13.303
T12 0.844
Toxicity
hERG 0.144
Ames 0.094
ROA 0.062
SkinSen 0.408
Carcinogencity 0.315
EI 0.074
Respiratory 0.015
NR-Aromatase 0.728
Antiviral Prediction
Antiviral No
Prediction 0.559674
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A database of all the medicinal plants having PAN India presence.
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