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

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Chemoinformaics analysis of Nandazurine


Physiochemical Properties
Molecular Weight 336.323 nRot 1
Heavy Atom Molecular Weight 322.211 nRig 25
Exact Molecular Weight 336.087 nRing 5
Solubility: LogS -6.944 nHRing 2
Solubility: LogP 4.243 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 39 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 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 16
No. of Oxygen atom 5 No. of Arom Bond 17
nHA 5 APOL 46.1751
nHD 1 BPOL 21.8309
Medicinal Chemistry Properties
QED 0.54
Synth 3.046
Natural Product Likeliness 1.377
NR-PPAR-gamma 0.762
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.013
Pgp-sub 0.998
HIA 0.01
CACO-2 -5.023
Distribution
MDCK 0.0000308
BBB 0.178
PPB 0.940123
VDSS 1.129
Metabolism
FU 0.0382019
CYP1A2-inh 0.786
CYP1A2-sub 0.917
CYP2c19-inh 0.097
CYP2c19-sub 0.248
CYP2c9-inh 0.051
CYP2c9-sub 0.527
CYP2d6-inh 0.488
CYP2d6-sub 0.303
CYP3a4-inh 0.349
CYP3a4-sub 0.175
Excretion
CL 14.623
T12 0.423
Toxicity
hERG 0.015
Ames 0.763
ROA 0.214
SkinSen 0.039
Carcinogencity 0.941
EI 0.191
Respiratory 0.302
NR-Aromatase 0.808
Antiviral Prediction
Antiviral Yes
Prediction 0.705887
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A database of all the medicinal plants having PAN India presence.
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