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

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Chemoinformaics analysis of MUCRONINE D


Physiochemical Properties
Molecular Weight 661.844 nRot 11
Heavy Atom Molecular Weight 610.436 nRig 31
Exact Molecular Weight 661.384 nRing 4
Solubility: LogS -4.463 nHRing 2
Solubility: LogP 4.344 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 99 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 48 No. of Aromatic Carbocycles 2
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 51 No. of Saturated Hetero Cycles 1
No. of Carbon atom 37 No. of Saturated Rings 1
No. of Nitrogen atom 5 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 7 APOL 106.108
nHD 3 BPOL 63.2376
Medicinal Chemistry Properties
QED 0.378
Synth 5.747
Natural Product Likeliness 0.627
NR-PPAR-gamma 0.159
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.022
HIA 0.037
CACO-2 -5.351
Distribution
MDCK 0.00000788
BBB 0.15
PPB 0.926831
VDSS 1.118
Metabolism
FU 0.0194111
CYP1A2-inh 0.016
CYP1A2-sub 0.106
CYP2c19-inh 0.725
CYP2c19-sub 0.94
CYP2c9-inh 0.933
CYP2c9-sub 0.834
CYP2d6-inh 0.298
CYP2d6-sub 0.843
CYP3a4-inh 0.968
CYP3a4-sub 0.914
Excretion
CL 8.235
T12 0.649
Toxicity
hERG 0.556
Ames 0.019
ROA 0.733
SkinSen 0.034
Carcinogencity 0.053
EI 0.004
Respiratory 0.071
NR-Aromatase 0.093
Antiviral Prediction
Antiviral Yes
Prediction 0.918109
OSADHI

A database of all the medicinal plants having PAN India presence.
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