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

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Chemoinformaics analysis of Dehydronantenine


Physiochemical Properties
Molecular Weight 337.375 nRot 2
Heavy Atom Molecular Weight 318.223 nRig 24
Exact Molecular Weight 337.131 nRing 5
Solubility: LogS -6.814 nHRing 2
Solubility: LogP 5.002 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 44 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 25 No. of Aromatic Carbocycles 3
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 14
No. of Oxygen atom 4 No. of Arom Bond 16
nHA 5 APOL 50.3771
nHD 0 BPOL 27.7149
Medicinal Chemistry Properties
QED 0.667
Synth 2.72
Natural Product Likeliness 0.914
NR-PPAR-gamma 0.421
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.742
Pgp-sub 0.929
HIA 0.002
CACO-2 -5.114
Distribution
MDCK 0.0000434
BBB 0.223
PPB 0.85543
VDSS 0.848
Metabolism
FU 0.0491587
CYP1A2-inh 0.954
CYP1A2-sub 0.882
CYP2c19-inh 0.96
CYP2c19-sub 0.793
CYP2c9-inh 0.374
CYP2c9-sub 0.924
CYP2d6-inh 0.926
CYP2d6-sub 0.934
CYP3a4-inh 0.695
CYP3a4-sub 0.304
Excretion
CL 11.926
T12 0.229
Toxicity
hERG 0.059
Ames 0.744
ROA 0.094
SkinSen 0.939
Carcinogencity 0.919
EI 0.265
Respiratory 0.934
NR-Aromatase 0.625
Antiviral Prediction
Antiviral Yes
Prediction 0.659503
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A database of all the medicinal plants having PAN India presence.
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