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

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Chemoinformaics analysis of Dehydronuciferine


Physiochemical Properties
Molecular Weight 293.366 nRot 2
Heavy Atom Molecular Weight 274.214 nRig 20
Exact Molecular Weight 293.142 nRing 4
Solubility: LogS -6.088 nHRing 1
Solubility: LogP 4.95 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 41 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 22 No. of Aromatic Carbocycles 3
nHetero 3 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 19 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 14
No. of Oxygen atom 2 No. of Arom Bond 16
nHA 3 APOL 47.1031
nHD 0 BPOL 24.2429
Medicinal Chemistry Properties
QED 0.667
Synth 2.395
Natural Product Likeliness 0.674
NR-PPAR-gamma 0.799
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.918
Pgp-sub 0.995
HIA 0.003
CACO-2 -4.765
Distribution
MDCK 0.000024
BBB 0.84
PPB 0.889515
VDSS 0.852
Metabolism
FU 0.0307529
CYP1A2-inh 0.972
CYP1A2-sub 0.964
CYP2c19-inh 0.913
CYP2c19-sub 0.856
CYP2c9-inh 0.388
CYP2c9-sub 0.911
CYP2d6-inh 0.677
CYP2d6-sub 0.928
CYP3a4-inh 0.437
CYP3a4-sub 0.451
Excretion
CL 7.28
T12 0.265
Toxicity
hERG 0.209
Ames 0.808
ROA 0.185
SkinSen 0.95
Carcinogencity 0.747
EI 0.84
Respiratory 0.942
NR-Aromatase 0.701
Antiviral Prediction
Antiviral Yes
Prediction 0.609447
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A database of all the medicinal plants having PAN India presence.
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