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

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Chemoinformaics analysis of Mammeisin


Physiochemical Properties
Molecular Weight 406.478 nRot 6
Heavy Atom Molecular Weight 380.27 nRig 20
Exact Molecular Weight 406.178 nRing 3
Solubility: LogS -4.174 nHRing 1
Solubility: LogP 6.386 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 56 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 30 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 25 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 5 No. of Arom Bond 17
nHA 5 APOL 63.0966
nHD 2 BPOL 29.5554
Medicinal Chemistry Properties
QED 0.316
Synth 2.78
Natural Product Likeliness 1.537
NR-PPAR-gamma 0.935
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.624
Pgp-sub 0.004
HIA 0.02
CACO-2 -4.766
Distribution
MDCK 0.0000168
BBB 0.011
PPB 0.966794
VDSS 0.549
Metabolism
FU 0.0283586
CYP1A2-inh 0.376
CYP1A2-sub 0.203
CYP2c19-inh 0.844
CYP2c19-sub 0.067
CYP2c9-inh 0.847
CYP2c9-sub 0.904
CYP2d6-inh 0.028
CYP2d6-sub 0.186
CYP3a4-inh 0.128
CYP3a4-sub 0.102
Excretion
CL 8.378
T12 0.122
Toxicity
hERG 0.011
Ames 0.067
ROA 0.273
SkinSen 0.451
Carcinogencity 0.263
EI 0.035
Respiratory 0.384
NR-Aromatase 0.674
Antiviral Prediction
Antiviral Yes
Prediction 0.809304
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A database of all the medicinal plants having PAN India presence.
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