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

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Chemoinformaics analysis of Spathulin


Physiochemical Properties
Molecular Weight 382.409 nRot 2
Heavy Atom Molecular Weight 356.201 nRig 19
Exact Molecular Weight 382.163 nRing 3
Solubility: LogS -2.55 nHRing 1
Solubility: LogP 0.863 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 53 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 27 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 1
No. of Carbon atom 19 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 8 APOL 55.4826
nHD 2 BPOL 33.8954
Medicinal Chemistry Properties
QED 0.399
Synth 4.938
Natural Product Likeliness 3.042
NR-PPAR-gamma 0.01
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.006
Pgp-sub 0.034
HIA 0.896
CACO-2 -5.629
Distribution
MDCK 0.000089
BBB 0.22
PPB 0.210194
VDSS 0.571
Metabolism
FU 0.619679
CYP1A2-inh 0.185
CYP1A2-sub 0.045
CYP2c19-inh 0.015
CYP2c19-sub 0.143
CYP2c9-inh 0.016
CYP2c9-sub 0.047
CYP2d6-inh 0.215
CYP2d6-sub 0.076
CYP3a4-inh 0.053
CYP3a4-sub 0.225
Excretion
CL 3.078
T12 0.925
Toxicity
hERG 0.039
Ames 0.045
ROA 0.531
SkinSen 0.298
Carcinogencity 0.105
EI 0.033
Respiratory 0.976
NR-Aromatase 0.004
Antiviral Prediction
Antiviral Yes
Prediction 0.665596
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A database of all the medicinal plants having PAN India presence.
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