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

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Chemoinformaics analysis of Ononin


Physiochemical Properties
Molecular Weight 430.409 nRot 5
Heavy Atom Molecular Weight 408.233 nRig 24
Exact Molecular Weight 430.126 nRing 4
Solubility: LogS -3.968 nHRing 2
Solubility: LogP 1.044 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 53 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 31 No. of Aromatic Carbocycles 2
nHetero 9 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 22 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 9 No. of Arom Bond 17
nHA 9 APOL 58.6274
nHD 4 BPOL 29.8826
Medicinal Chemistry Properties
QED 0.459
Synth 3.588
Natural Product Likeliness 1.337
NR-PPAR-gamma 0.026
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.003
Pgp-sub 0.103
HIA 0.467
CACO-2 -5.359
Distribution
MDCK 0.0000606
BBB 0.597
PPB 0.783077
VDSS 1.052
Metabolism
FU 0.101954
CYP1A2-inh 0.071
CYP1A2-sub 0.101
CYP2c19-inh 0.058
CYP2c19-sub 0.077
CYP2c9-inh 0.026
CYP2c9-sub 0.732
CYP2d6-inh 0.182
CYP2d6-sub 0.888
CYP3a4-inh 0.051
CYP3a4-sub 0.09
Excretion
CL 2.491
T12 0.172
Toxicity
hERG 0.128
Ames 0.332
ROA 0.179
SkinSen 0.062
Carcinogencity 0.887
EI 0.013
Respiratory 0.038
NR-Aromatase 0.711
Antiviral Prediction
Antiviral Yes
Prediction 0.858178
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A database of all the medicinal plants having PAN India presence.
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