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

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Chemoinformaics analysis of Narcissidine


Physiochemical Properties
Molecular Weight 333.384 nRot 3
Heavy Atom Molecular Weight 310.2 nRig 19
Exact Molecular Weight 333.158 nRing 4
Solubility: LogS -1.423 nHRing 2
Solubility: LogP 1.159 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 47 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 24 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 23 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 5 No. of Arom Bond 6
nHA 6 APOL 50.5062
nHD 2 BPOL 29.9918
Medicinal Chemistry Properties
QED 0.792
Synth 4.242
Natural Product Likeliness 1.965
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.009
Pgp-sub 0.393
HIA 0.607
CACO-2 -5.056
Distribution
MDCK 0.0000885
BBB 0.951
PPB 0.730398
VDSS 1.132
Metabolism
FU 0.350187
CYP1A2-inh 0.058
CYP1A2-sub 0.836
CYP2c19-inh 0.017
CYP2c19-sub 0.882
CYP2c9-inh 0.004
CYP2c9-sub 0.424
CYP2d6-inh 0.052
CYP2d6-sub 0.781
CYP3a4-inh 0.012
CYP3a4-sub 0.507
Excretion
CL 9.93
T12 0.81
Toxicity
hERG 0.032
Ames 0.057
ROA 0.929
SkinSen 0.115
Carcinogencity 0.095
EI 0.019
Respiratory 0.978
NR-Aromatase 0.014
Antiviral Prediction
Antiviral Yes
Prediction 0.594001
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