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

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Chemoinformaics analysis of 8-DEOXYLACTUCIN


Physiochemical Properties
Molecular Weight 260.289 nRot 1
Heavy Atom Molecular Weight 244.161 nRig 19
Exact Molecular Weight 260.105 nRing 3
Solubility: LogS -2.744 nHRing 1
Solubility: LogP 1.014 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 35 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 38.9267
nHD 1 BPOL 19.5233
Medicinal Chemistry Properties
QED 0.41
Synth 4.926
Natural Product Likeliness 2.234
NR-PPAR-gamma 0.851
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.057
CACO-2 -4.699
Distribution
MDCK 0.0000179
BBB 0.067
PPB 0.667792
VDSS 1.271
Metabolism
FU 0.375774
CYP1A2-inh 0.249
CYP1A2-sub 0.214
CYP2c19-inh 0.04
CYP2c19-sub 0.146
CYP2c9-inh 0.067
CYP2c9-sub 0.059
CYP2d6-inh 0.014
CYP2d6-sub 0.116
CYP3a4-inh 0.3
CYP3a4-sub 0.262
Excretion
CL 7.27
T12 0.712
Toxicity
hERG 0.002
Ames 0.014
ROA 0.35
SkinSen 0.936
Carcinogencity 0.179
EI 0.165
Respiratory 0.608
NR-Aromatase 0.023
Antiviral Prediction
Antiviral Yes
Prediction 0.607997
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A database of all the medicinal plants having PAN India presence.
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