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

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Chemoinformaics analysis of Papyriogenin A


Physiochemical Properties
Molecular Weight 466.662 nRot 1
Heavy Atom Molecular Weight 424.326 nRig 29
Exact Molecular Weight 466.308 nRing 5
Solubility: LogS -4.838 nHRing 0
Solubility: LogP 4.588 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 76 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 3 APOL 81.3133
nHD 1 BPOL 44.7387
Medicinal Chemistry Properties
QED 0.476
Synth 4.915
Natural Product Likeliness 2.988
NR-PPAR-gamma 0.382
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.04
Pgp-sub 0
HIA 0.106
CACO-2 -5.402
Distribution
MDCK 0.00002
BBB 0.195
PPB 0.866064
VDSS 0.695
Metabolism
FU 0.0761669
CYP1A2-inh 0.004
CYP1A2-sub 0.663
CYP2c19-inh 0.044
CYP2c19-sub 0.941
CYP2c9-inh 0.208
CYP2c9-sub 0.826
CYP2d6-inh 0.005
CYP2d6-sub 0.127
CYP3a4-inh 0.45
CYP3a4-sub 0.889
Excretion
CL 1.373
T12 0.662
Toxicity
hERG 0.006
Ames 0.029
ROA 0.131
SkinSen 0.019
Carcinogencity 0.239
EI 0.177
Respiratory 0.978
NR-Aromatase 0.714
Antiviral Prediction
Antiviral Yes
Prediction 0.726691
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