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

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Chemoinformaics analysis of Daphylloside


Physiochemical Properties
Molecular Weight 446.405 nRot 6
Heavy Atom Molecular Weight 420.197 nRig 18
Exact Molecular Weight 446.142 nRing 3
Solubility: LogS -0.528 nHRing 2
Solubility: LogP -1.182 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 57 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 1
No. of Carbon atom 19 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 12 No. of Arom Bond 0
nHA 12 APOL 58.6906
nHD 5 BPOL 36.4994
Medicinal Chemistry Properties
QED 0.211
Synth 4.764
Natural Product Likeliness 2.52
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.702
HIA 0.989
CACO-2 -5.868
Distribution
MDCK 0.000235345
BBB 0.535
PPB 0.186935
VDSS 0.285
Metabolism
FU 0.61949
CYP1A2-inh 0.004
CYP1A2-sub 0.053
CYP2c19-inh 0.009
CYP2c19-sub 0.197
CYP2c9-inh 0.001
CYP2c9-sub 0.057
CYP2d6-inh 0.006
CYP2d6-sub 0.095
CYP3a4-inh 0.01
CYP3a4-sub 0.078
Excretion
CL 1.578
T12 0.594
Toxicity
hERG 0.004
Ames 0.27
ROA 0.517
SkinSen 0.019
Carcinogencity 0.959
EI 0.007
Respiratory 0.83
NR-Aromatase 0.003
Antiviral Prediction
Antiviral Yes
Prediction 0.740524
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A database of all the medicinal plants having PAN India presence.
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