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

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Chemoinformaics analysis of Papyriogenin D


Physiochemical Properties
Molecular Weight 468.678 nRot 1
Heavy Atom Molecular Weight 424.326 nRig 28
Exact Molecular Weight 468.324 nRing 5
Solubility: LogS -4.653 nHRing 0
Solubility: LogP 4.724 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 78 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 44 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 82.6469
nHD 2 BPOL 45.8771
Medicinal Chemistry Properties
QED 0.471
Synth 5.013
Natural Product Likeliness 3.205
NR-PPAR-gamma 0.55
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.203
Pgp-sub 0.001
HIA 0.032
CACO-2 -5.392
Distribution
MDCK 0.0000235
BBB 0.088
PPB 0.923186
VDSS 0.726
Metabolism
FU 0.0556826
CYP1A2-inh 0.004
CYP1A2-sub 0.475
CYP2c19-inh 0.026
CYP2c19-sub 0.924
CYP2c9-inh 0.189
CYP2c9-sub 0.852
CYP2d6-inh 0.003
CYP2d6-sub 0.113
CYP3a4-inh 0.389
CYP3a4-sub 0.801
Excretion
CL 1.679
T12 0.436
Toxicity
hERG 0.018
Ames 0.032
ROA 0.405
SkinSen 0.04
Carcinogencity 0.065
EI 0.079
Respiratory 0.974
NR-Aromatase 0.757
Antiviral Prediction
Antiviral Yes
Prediction 0.708704
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