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

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Chemoinformaics analysis of ANTHRAGALLOL


Physiochemical Properties
Molecular Weight 256.213 nRot 0
Heavy Atom Molecular Weight 248.149 nRig 19
Exact Molecular Weight 256.037 nRing 3
Solubility: LogS -3.535 nHRing 0
Solubility: LogP 2.363 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 5 No. of Arom Bond 12
nHA 5 APOL 32.7243
nHD 3 BPOL 9.76166
Medicinal Chemistry Properties
QED 0.544
Synth 2.609
Natural Product Likeliness 1.009
NR-PPAR-gamma 0.962
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.036
Pgp-sub 0
HIA 0.251
CACO-2 -4.869
Distribution
MDCK 0.0000164
BBB 0.022
PPB 0.995827
VDSS 0.365
Metabolism
FU 0.015814
CYP1A2-inh 0.964
CYP1A2-sub 0.153
CYP2c19-inh 0.081
CYP2c19-sub 0.075
CYP2c9-inh 0.516
CYP2c9-sub 0.437
CYP2d6-inh 0.457
CYP2d6-sub 0.17
CYP3a4-inh 0.194
CYP3a4-sub 0.11
Excretion
CL 6.282
T12 0.578
Toxicity
hERG 0.009
Ames 0.81
ROA 0.172
SkinSen 0.872
Carcinogencity 0.66
EI 0.821
Respiratory 0.081
NR-Aromatase 0.509
Antiviral Prediction
Antiviral Yes
Prediction 0.695766
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A database of all the medicinal plants having PAN India presence.
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