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

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Chemoinformaics analysis of Allophanic acid


Physiochemical Properties
Molecular Weight 104.065 nRot 0
Heavy Atom Molecular Weight 100.033 nRig 2
Exact Molecular Weight 104.022 nRing 0
Solubility: LogS -0.75 nHRing 0
Solubility: LogP -1.479 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 11 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 4 No. of Saturated Hetero Cycles 0
No. of Carbon atom 2 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 2 APOL 10.6132
nHD 3 BPOL 5.74883
Medicinal Chemistry Properties
QED 0.38
Synth 2.423
Natural Product Likeliness -0.387
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.968
HIA 0.008
CACO-2 -5.72
Distribution
MDCK 0.00195285
BBB 0.995
PPB 0.0634769
VDSS 0.355
Metabolism
FU 0.824858
CYP1A2-inh 0.016
CYP1A2-sub 0.107
CYP2c19-inh 0.035
CYP2c19-sub 0.052
CYP2c9-inh 0.04
CYP2c9-sub 0.331
CYP2d6-inh 0.083
CYP2d6-sub 0.206
CYP3a4-inh 0.013
CYP3a4-sub 0.031
Excretion
CL 4.563
T12 0.806
Toxicity
hERG 0.01
Ames 0.077
ROA 0.015
SkinSen 0.615
Carcinogencity 0.027
EI 0.126
Respiratory 0.023
NR-Aromatase 0.003
Antiviral Prediction
Antiviral No
Prediction 0.952
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