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

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Chemoinformaics analysis of DELTOIN


Physiochemical Properties
Molecular Weight 328.364 nRot 3
Heavy Atom Molecular Weight 308.204 nRig 18
Exact Molecular Weight 328.131 nRing 3
Solubility: LogS -4.172 nHRing 2
Solubility: LogP 3.804 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 44 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 24 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 5 No. of Arom Bond 11
nHA 5 APOL 49.0759
nHD 0 BPOL 27.0081
Medicinal Chemistry Properties
QED 0.491
Synth 3.498
Natural Product Likeliness 2.142
NR-PPAR-gamma 0.463
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.979
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.653
Distribution
MDCK 0.0000205
BBB 0.022
PPB 0.901902
VDSS 0.87
Metabolism
FU 0.0574335
CYP1A2-inh 0.809
CYP1A2-sub 0.936
CYP2c19-inh 0.916
CYP2c19-sub 0.229
CYP2c9-inh 0.885
CYP2c9-sub 0.756
CYP2d6-inh 0.829
CYP2d6-sub 0.684
CYP3a4-inh 0.717
CYP3a4-sub 0.551
Excretion
CL 10.364
T12 0.491
Toxicity
hERG 0.028
Ames 0.015
ROA 0.042
SkinSen 0.323
Carcinogencity 0.604
EI 0.143
Respiratory 0.159
NR-Aromatase 0.602
Antiviral Prediction
Antiviral Yes
Prediction 0.779604
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A database of all the medicinal plants having PAN India presence.
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