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

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Chemoinformaics analysis of mastoparan


Physiochemical Properties
Molecular Weight 1478.94 nRot 53
Heavy Atom Molecular Weight 1346.89 nRig 15
Exact Molecular Weight 1478.01 nRing 0
Solubility: LogS -2.753 nHRing 0
Solubility: LogP 2.998 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 4 No. of Aliphatic Carbocycles Rings 0
Atoms Count 235 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 104 No. of Aromatic Carbocycles 0
nHetero 34 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 131 No. of Saturated Hetero Cycles 0
No. of Carbon atom 70 No. of Saturated Rings 0
No. of Nitrogen atom 19 No. of Arom Atom 0
No. of Oxygen atom 15 No. of Arom Bond 0
nHA 19 APOL 237.18
nHD 19 BPOL 148.43
Medicinal Chemistry Properties
QED 0.029
Synth 6.35
Natural Product Likeliness 0.113
NR-PPAR-gamma 0.939
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.268
Pgp-sub 0.995
HIA 0.998
CACO-2 -7.09
Distribution
MDCK 0.0000171
BBB 0.002
PPB 0.31934
VDSS 0.311
Metabolism
FU 0.34123
CYP1A2-inh 0
CYP1A2-sub 0.001
CYP2c19-inh 0.008
CYP2c19-sub 0.017
CYP2c9-inh 0.038
CYP2c9-sub 0.001
CYP2d6-inh 0
CYP2d6-sub 0.007
CYP3a4-inh 0.116
CYP3a4-sub 0.013
Excretion
CL 0.627
T12 0.37
Toxicity
hERG 0.001
Ames 0.003
ROA 0.439
SkinSen 0.003
Carcinogencity 0
EI 0.003
Respiratory 0.006
NR-Aromatase 0.001
Antiviral Prediction
Antiviral Yes
Prediction 0.725699
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