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

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Chemoinformaics analysis of BALDRIATANNIC-ACID


Physiochemical Properties
Molecular Weight 196.202 nRot 5
Heavy Atom Molecular Weight 184.106 nRig 7
Exact Molecular Weight 196.074 nRing 1
Solubility: LogS -2.395 nHRing 1
Solubility: LogP 1.371 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 4 No. of Arom Bond 5
nHA 3 APOL 27.9095
nHD 1 BPOL 15.5105
Medicinal Chemistry Properties
QED 0.731
Synth 2.893
Natural Product Likeliness 1.09
NR-PPAR-gamma 0.06
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.002
Pgp-sub 0.008
HIA 0.058
CACO-2 -5.16
Distribution
MDCK 0.0000432
BBB 0.53
PPB 0.891753
VDSS 0.364
Metabolism
FU 0.135802
CYP1A2-inh 0.038
CYP1A2-sub 0.082
CYP2c19-inh 0.036
CYP2c19-sub 0.052
CYP2c9-inh 0.02
CYP2c9-sub 0.588
CYP2d6-inh 0.04
CYP2d6-sub 0.204
CYP3a4-inh 0.009
CYP3a4-sub 0.059
Excretion
CL 7.103
T12 0.923
Toxicity
hERG 0.012
Ames 0.012
ROA 0.814
SkinSen 0.082
Carcinogencity 0.896
EI 0.82
Respiratory 0.944
NR-Aromatase 0.007
Antiviral Prediction
Antiviral No
Prediction 0.875225
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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