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

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Chemoinformaics analysis of Norcepharadione B


Physiochemical Properties
Molecular Weight 307.305 nRot 2
Heavy Atom Molecular Weight 294.201 nRig 22
Exact Molecular Weight 307.084 nRing 4
Solubility: LogS -6.856 nHRing 1
Solubility: LogP 3.511 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 23 No. of Aromatic Carbocycles 3
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 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 4 APOL 43.0363
nHD 1 BPOL 18.8197
Medicinal Chemistry Properties
QED 0.583
Synth 2.508
Natural Product Likeliness 0.925
NR-PPAR-gamma 0.919
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.183
Pgp-sub 0.007
HIA 0.005
CACO-2 -4.915
Distribution
MDCK 0.0000286
BBB 0.049
PPB 0.933581
VDSS 0.49
Metabolism
FU 0.0713958
CYP1A2-inh 0.935
CYP1A2-sub 0.955
CYP2c19-inh 0.415
CYP2c19-sub 0.517
CYP2c9-inh 0.627
CYP2c9-sub 0.838
CYP2d6-inh 0.401
CYP2d6-sub 0.414
CYP3a4-inh 0.497
CYP3a4-sub 0.137
Excretion
CL 1.989
T12 0.329
Toxicity
hERG 0.067
Ames 0.833
ROA 0.055
SkinSen 0.868
Carcinogencity 0.522
EI 0.789
Respiratory 0.585
NR-Aromatase 0.39
Antiviral Prediction
Antiviral Yes
Prediction 0.703927
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