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

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Chemoinformaics analysis of Anthraquinones


Physiochemical Properties
Molecular Weight 208.216 nRot 0
Heavy Atom Molecular Weight 200.152 nRig 18
Exact Molecular Weight 208.052 nRing 3
Solubility: LogS -5.143 nHRing 0
Solubility: LogP 3.414 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 2
nHetero 2 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 2 No. of Arom Bond 12
nHA 2 APOL 30.3183
nHD 0 BPOL 9.76166
Medicinal Chemistry Properties
QED 0.568
Synth 1.332
Natural Product Likeliness 0.108
NR-PPAR-gamma 0.012
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.954
Pgp-sub 0
HIA 0.005
CACO-2 -4.631
Distribution
MDCK 0.000018
BBB 0.145
PPB 0.984529
VDSS 0.821
Metabolism
FU 0.01417
CYP1A2-inh 0.962
CYP1A2-sub 0.246
CYP2c19-inh 0.555
CYP2c19-sub 0.069
CYP2c9-inh 0.568
CYP2c9-sub 0.486
CYP2d6-inh 0.037
CYP2d6-sub 0.152
CYP3a4-inh 0.199
CYP3a4-sub 0.169
Excretion
CL 2.4
T12 0.088
Toxicity
hERG 0.041
Ames 0.734
ROA 0.134
SkinSen 0.142
Carcinogencity 0.901
EI 0.986
Respiratory 0.043
NR-Aromatase 0.426
Antiviral Prediction
Antiviral No
Prediction 0.704749
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A database of all the medicinal plants having PAN India presence.
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