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

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Chemoinformaics analysis of TERNATIN A1


Physiochemical Properties
Molecular Weight 2108.86 nRot 37
Heavy Atom Molecular Weight 2001 nRig 93
Exact Molecular Weight 2107.57 nRing 14
Solubility: LogS -1.427 nHRing 8
Solubility: LogP -0.635 No. of Aliphatic Rings 7
Acid Count 1 No. of Aromatic Rings 7
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 256 No. of Aliphatic Hetero Cycles 7
No. of Heavy Atom 149 No. of Aromatic Carbocycles 6
nHetero 53 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 107 No. of Saturated Hetero Cycles 7
No. of Carbon atom 96 No. of Saturated Rings 7
No. of Nitrogen atom 0 No. of Arom Atom 40
No. of Oxygen atom 53 No. of Arom Bond 41
nHA 51 APOL 274.173
nHD 27 BPOL 147.271
Medicinal Chemistry Properties
QED 0.006
Synth 8.064
Natural Product Likeliness 0.598
NR-PPAR-gamma 0.993
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 1
HIA 1
CACO-2 -7.15
Distribution
MDCK 0.00114468
BBB 0.327
PPB 0.813852
VDSS -0.245
Metabolism
FU 0.217088
CYP1A2-inh 0
CYP1A2-sub 0
CYP2c19-inh 0
CYP2c19-sub 0.033
CYP2c9-inh 0
CYP2c9-sub 0.341
CYP2d6-inh 0
CYP2d6-sub 0.082
CYP3a4-inh 0.002
CYP3a4-sub 0
Excretion
CL -1.128
T12 0.066
Toxicity
hERG 0.002
Ames 0.055
ROA 0.012
SkinSen 0.001
Carcinogencity 0.317
EI 0
Respiratory 0
NR-Aromatase 0.202
Antiviral Prediction
Antiviral Yes
Prediction 0.821
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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