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

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Chemoinformaics analysis of DAPHNETOXIN


Physiochemical Properties
Molecular Weight 482.529 nRot 3
Heavy Atom Molecular Weight 452.289 nRig 32
Exact Molecular Weight 482.194 nRing 7
Solubility: LogS -4.324 nHRing 3
Solubility: LogP 2.673 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 65 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 35 No. of Aromatic Carbocycles 1
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 3 No. Saturated Carbocycles 2
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 3
No. of Carbon atom 27 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 8 No. of Arom Bond 6
nHA 8 APOL 71.5098
nHD 3 BPOL 37.9082
Medicinal Chemistry Properties
QED 0.436
Synth 6.42
Natural Product Likeliness 3.548
NR-PPAR-gamma 0.031
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.238
Pgp-sub 0.003
HIA 0.082
CACO-2 -5.165
Distribution
MDCK 0.0000509
BBB 0.874
PPB 0.722501
VDSS 2.113
Metabolism
FU 0.158543
CYP1A2-inh 0.006
CYP1A2-sub 0.971
CYP2c19-inh 0.014
CYP2c19-sub 0.906
CYP2c9-inh 0.01
CYP2c9-sub 0.037
CYP2d6-inh 0.002
CYP2d6-sub 0.291
CYP3a4-inh 0.104
CYP3a4-sub 0.593
Excretion
CL 4.265
T12 0.042
Toxicity
hERG 0.253
Ames 0.841
ROA 0.958
SkinSen 0.107
Carcinogencity 0.941
EI 0.006
Respiratory 0.979
NR-Aromatase 0.906
Antiviral Prediction
Antiviral Yes
Prediction 0.823265
OSADHI

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