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

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Chemoinformaics analysis of DAPHNETICIN


Physiochemical Properties
Molecular Weight 386.356 nRot 4
Heavy Atom Molecular Weight 368.212 nRig 23
Exact Molecular Weight 386.1 nRing 4
Solubility: LogS -4.256 nHRing 2
Solubility: LogP 1.588 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 46 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 28 No. of Aromatic Carbocycles 2
nHetero 8 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 8 No. of Arom Bond 17
nHA 8 APOL 51.8183
nHD 2 BPOL 27.6057
Medicinal Chemistry Properties
QED 0.658
Synth 3.447
Natural Product Likeliness 1.839
NR-PPAR-gamma 0.934
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.963
Pgp-sub 0.002
HIA 0.018
CACO-2 -5.075
Distribution
MDCK 0.0000342
BBB 0.176
PPB 0.765243
VDSS 0.713
Metabolism
FU 0.195082
CYP1A2-inh 0.093
CYP1A2-sub 0.807
CYP2c19-inh 0.146
CYP2c19-sub 0.484
CYP2c9-inh 0.494
CYP2c9-sub 0.725
CYP2d6-inh 0.27
CYP2d6-sub 0.729
CYP3a4-inh 0.659
CYP3a4-sub 0.793
Excretion
CL 8.992
T12 0.593
Toxicity
hERG 0.031
Ames 0.168
ROA 0.254
SkinSen 0.285
Carcinogencity 0.779
EI 0.024
Respiratory 0.023
NR-Aromatase 0.723
Antiviral Prediction
Antiviral Yes
Prediction 0.895036
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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