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

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Chemoinformaics analysis of GARDENOLIC-ACID


Physiochemical Properties
Molecular Weight 184.191 nRot 2
Heavy Atom Molecular Weight 172.095 nRig 10
Exact Molecular Weight 184.074 nRing 2
Solubility: LogS -1.219 nHRing 1
Solubility: LogP -0.885 No. of Aliphatic Rings 2
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 25 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 3 APOL 26.2395
nHD 2 BPOL 14.6425
Medicinal Chemistry Properties
QED 0.614
Synth 4.233
Natural Product Likeliness 2.272
NR-PPAR-gamma 0.756
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.002
HIA 0.016
CACO-2 -5.499
Distribution
MDCK 0.0000966
BBB 0.115
PPB 0.410519
VDSS 0.397
Metabolism
FU 0.61485
CYP1A2-inh 0.013
CYP1A2-sub 0.086
CYP2c19-inh 0.023
CYP2c19-sub 0.074
CYP2c9-inh 0.008
CYP2c9-sub 0.733
CYP2d6-inh 0.054
CYP2d6-sub 0.201
CYP3a4-inh 0.012
CYP3a4-sub 0.071
Excretion
CL 1.975
T12 0.804
Toxicity
hERG 0.004
Ames 0.161
ROA 0.666
SkinSen 0.166
Carcinogencity 0.933
EI 0.905
Respiratory 0.58
NR-Aromatase 0.01
Antiviral Prediction
Antiviral No
Prediction 0.904445
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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