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

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Chemoinformaics analysis of MP-0553


Physiochemical Properties
Molecular Weight 180.594 nRot 0
Heavy Atom Molecular Weight 175.554 nRig 12
Exact Molecular Weight 180.009 nRing 2
Solubility: LogS -2.689 nHRing 1
Solubility: LogP 1.405 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 17 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 5 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 10
No. of Oxygen atom 1 No. of Arom Bond 11
nHA 2 APOL 21.876
nHD 1 BPOL 8.10404
Medicinal Chemistry Properties
QED 0.626
Synth 2.221
Natural Product Likeliness -0.825
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.486
Distribution
MDCK 0.0000413
BBB 0.156
PPB 0.868229
VDSS 0.388
Metabolism
FU 0.070769
CYP1A2-inh 0.977
CYP1A2-sub 0.912
CYP2c19-inh 0.536
CYP2c19-sub 0.064
CYP2c9-inh 0.2
CYP2c9-sub 0.124
CYP2d6-inh 0.055
CYP2d6-sub 0.118
CYP3a4-inh 0.031
CYP3a4-sub 0.24
Excretion
CL 6.188
T12 0.762
Toxicity
hERG 0.027
Ames 0.163
ROA 0.175
SkinSen 0.22
Carcinogencity 0.77
EI 0.976
Respiratory 0.685
NR-Aromatase 0.009
Antiviral Prediction
Antiviral No
Prediction 0.628443
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A database of all the medicinal plants having PAN India presence.
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