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

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Chemoinformaics analysis of Papain


Physiochemical Properties
Molecular Weight 451.484 nRot 13
Heavy Atom Molecular Weight 422.252 nRig 11
Exact Molecular Weight 451.218 nRing 1
Solubility: LogS -2.17 nHRing 0
Solubility: LogP -2.842 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 4 No. of Aliphatic Carbocycles Rings 0
Atoms Count 61 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 32 No. of Aromatic Carbocycles 1
nHetero 13 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 29 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 7 No. of Arom Atom 6
No. of Oxygen atom 6 No. of Arom Bond 6
nHA 7 APOL 63.579
nHD 8 BPOL 33.705
Medicinal Chemistry Properties
QED 0.086
Synth 3.151
Natural Product Likeliness 0.124
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.065
HIA 0.912
CACO-2 -7.129
Distribution
MDCK 0.0000371
BBB 0.087
PPB 0.131884
VDSS 0.405
Metabolism
FU 0.735193
CYP1A2-inh 0
CYP1A2-sub 0.017
CYP2c19-inh 0.037
CYP2c19-sub 0.033
CYP2c9-inh 0.172
CYP2c9-sub 0.153
CYP2d6-inh 0
CYP2d6-sub 0.184
CYP3a4-inh 0.004
CYP3a4-sub 0.004
Excretion
CL 1.579
T12 0.82
Toxicity
hERG 0.067
Ames 0.013
ROA 0.073
SkinSen 0.186
Carcinogencity 0.03
EI 0.015
Respiratory 0.06
NR-Aromatase 0.004
Antiviral Prediction
Antiviral No
Prediction 0.525751
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