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

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Chemoinformaics analysis of allantoin


Physiochemical Properties
Molecular Weight 158.117 nRot 1
Heavy Atom Molecular Weight 152.069 nRig 7
Exact Molecular Weight 158.044 nRing 1
Solubility: LogS -3.03 nHRing 1
Solubility: LogP -1.586 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 17 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 1
No. of Carbon atom 4 No. of Saturated Rings 1
No. of Nitrogen atom 4 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 17.4868
nHD 4 BPOL 9.76324
Medicinal Chemistry Properties
QED 0.356
Synth 3.126
Natural Product Likeliness -0.841
NR-PPAR-gamma 0.001
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.757
HIA 0.923
CACO-2 -5.995
Distribution
MDCK 0.0000134
BBB 0.193
PPB 0.127797
VDSS 0.574
Metabolism
FU 0.716718
CYP1A2-inh 0.011
CYP1A2-sub 0.97
CYP2c19-inh 0.034
CYP2c19-sub 0.046
CYP2c9-inh 0.023
CYP2c9-sub 0.067
CYP2d6-inh 0.003
CYP2d6-sub 0.066
CYP3a4-inh 0.006
CYP3a4-sub 0.074
Excretion
CL 9.134
T12 0.906
Toxicity
hERG 0.005
Ames 0.026
ROA 0.027
SkinSen 0.268
Carcinogencity 0.111
EI 0.068
Respiratory 0.023
NR-Aromatase 0.002
Antiviral Prediction
Antiviral No
Prediction 0.877242
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A database of all the medicinal plants having PAN India presence.
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