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

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Chemoinformaics analysis of BETA-TRUXINIC-ACID


Physiochemical Properties
Molecular Weight 296.322 nRot 4
Heavy Atom Molecular Weight 280.194 nRig 18
Exact Molecular Weight 296.105 nRing 3
Solubility: LogS -2.877 nHRing 0
Solubility: LogP 2.152 No. of Aliphatic Rings 1
Acid Count 2 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 2 APOL 43.9367
nHD 2 BPOL 17.7873
Medicinal Chemistry Properties
QED 0.909
Synth 3.042
Natural Product Likeliness 0.267
NR-PPAR-gamma 0.51
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.002
HIA 0.289
CACO-2 -5.655
Distribution
MDCK 0.000188879
BBB 0.053
PPB 0.951925
VDSS 0.268
Metabolism
FU 0.0592971
CYP1A2-inh 0.017
CYP1A2-sub 0.086
CYP2c19-inh 0.029
CYP2c19-sub 0.22
CYP2c9-inh 0.03
CYP2c9-sub 0.909
CYP2d6-inh 0.007
CYP2d6-sub 0.08
CYP3a4-inh 0.003
CYP3a4-sub 0.144
Excretion
CL 0.893
T12 0.459
Toxicity
hERG 0.012
Ames 0.002
ROA 0.95
SkinSen 0.251
Carcinogencity 0.018
EI 0.09
Respiratory 0.125
NR-Aromatase 0.005
Antiviral Prediction
Antiviral No
Prediction 0.653321
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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