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

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Chemoinformaics analysis of aesculitannin a


Physiochemical Properties
Molecular Weight 864.765 nRot 4
Heavy Atom Molecular Weight 828.477 nRig 54
Exact Molecular Weight 864.19 nRing 10
Solubility: LogS -3.339 nHRing 4
Solubility: LogP 2.935 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 6
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 99 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 63 No. of Aromatic Carbocycles 6
nHetero 18 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 0
No. of Carbon atom 45 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 36
No. of Oxygen atom 18 No. of Arom Bond 36
nHA 18 APOL 113.591
nHD 14 BPOL 43.0595
Medicinal Chemistry Properties
QED 0.11
Synth 6.3
Natural Product Likeliness 1.739
NR-PPAR-gamma 0.856
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.066
Pgp-sub 0
HIA 0.997
CACO-2 -6.974
Distribution
MDCK 0.00000328
BBB 0
PPB 0.848924
VDSS 0.174
Metabolism
FU 0.119998
CYP1A2-inh 0.002
CYP1A2-sub 0.073
CYP2c19-inh 0.009
CYP2c19-sub 0.039
CYP2c9-inh 0.183
CYP2c9-sub 0.873
CYP2d6-inh 0
CYP2d6-sub 0.161
CYP3a4-inh 0.032
CYP3a4-sub 0.89
Excretion
CL 8.692
T12 0.237
Toxicity
hERG 0.007
Ames 0.139
ROA 0.889
SkinSen 0.955
Carcinogencity 0.072
EI 0.924
Respiratory 0.008
NR-Aromatase 0.47
Antiviral Prediction
Antiviral Yes
Prediction 0.801565
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A database of all the medicinal plants having PAN India presence.
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