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

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Chemoinformaics analysis of Narcissiflorine


Physiochemical Properties
Molecular Weight 764.95 nRot 7
Heavy Atom Molecular Weight 700.438 nRig 39
Exact Molecular Weight 764.435 nRing 7
Solubility: LogS -3.864 nHRing 2
Solubility: LogP 4.433 No. of Aliphatic Rings 7
Acid Count 2 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 118 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 54 No. of Aromatic Carbocycles 0
nHetero 13 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 64 No. of Saturated Hetero Cycles 2
No. of Carbon atom 41 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 13 No. of Arom Bond 0
nHA 11 APOL 121.571
nHD 7 BPOL 72.8852
Medicinal Chemistry Properties
QED 0.146
Synth 5.676
Natural Product Likeliness 2.725
NR-PPAR-gamma 0.591
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.43
Pgp-sub 0.004
HIA 0.658
CACO-2 -6.067
Distribution
MDCK 0.0000143
BBB 0.052
PPB 0.875153
VDSS 0.454
Metabolism
FU 0.108198
CYP1A2-inh 0.001
CYP1A2-sub 0.285
CYP2c19-inh 0.003
CYP2c19-sub 0.253
CYP2c9-inh 0.008
CYP2c9-sub 0.074
CYP2d6-inh 0.016
CYP2d6-sub 0.081
CYP3a4-inh 0.043
CYP3a4-sub 0.012
Excretion
CL 0.939
T12 0.608
Toxicity
hERG 0.005
Ames 0.077
ROA 0.281
SkinSen 0.05
Carcinogencity 0.052
EI 0.011
Respiratory 0.968
NR-Aromatase 0.775
Antiviral Prediction
Antiviral Yes
Prediction 0.856718
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