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

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Chemoinformaics analysis of DELTA-OCTALACTONE


Physiochemical Properties
Molecular Weight 142.198 nRot 2
Heavy Atom Molecular Weight 128.086 nRig 7
Exact Molecular Weight 142.099 nRing 1
Solubility: LogS -2.078 nHRing 1
Solubility: LogP 2.236 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 1
No. of Carbon atom 8 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 24.2991
nHD 0 BPOL 16.6489
Medicinal Chemistry Properties
QED 0.55
Synth 2.796
Natural Product Likeliness 1.899
NR-PPAR-gamma 0.966
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.686
Pgp-sub 0.004
HIA 0.003
CACO-2 -4.39
Distribution
MDCK 0.0000586
BBB 0.976
PPB 0.714336
VDSS 0.618
Metabolism
FU 0.345988
CYP1A2-inh 0.169
CYP1A2-sub 0.184
CYP2c19-inh 0.044
CYP2c19-sub 0.419
CYP2c9-inh 0.015
CYP2c9-sub 0.805
CYP2d6-inh 0.05
CYP2d6-sub 0.543
CYP3a4-inh 0.072
CYP3a4-sub 0.235
Excretion
CL 10.3
T12 0.785
Toxicity
hERG 0.011
Ames 0.02
ROA 0.014
SkinSen 0.891
Carcinogencity 0.801
EI 0.898
Respiratory 0.088
NR-Aromatase 0.02
Antiviral Prediction
Antiviral No
Prediction 0.957664
OSADHI

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