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

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Chemoinformaics analysis of (-)-Pronuciferine


Physiochemical Properties
Molecular Weight 311.381 nRot 2
Heavy Atom Molecular Weight 290.213 nRig 21
Exact Molecular Weight 311.152 nRing 4
Solubility: LogS -1.987 nHRing 1
Solubility: LogP 1.84 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 2
Atoms Count 44 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 23 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 21 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 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 4 APOL 49.2387
nHD 0 BPOL 27.1173
Medicinal Chemistry Properties
QED 0.841
Synth 4.004
Natural Product Likeliness 1.616
NR-PPAR-gamma 0.039
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.027
Pgp-sub 0.013
HIA 0.006
CACO-2 -4.665
Distribution
MDCK 0.0000287
BBB 0.995
PPB 0.748524
VDSS 1.3
Metabolism
FU 0.0820942
CYP1A2-inh 0.114
CYP1A2-sub 0.705
CYP2c19-inh 0.317
CYP2c19-sub 0.913
CYP2c9-inh 0.059
CYP2c9-sub 0.682
CYP2d6-inh 0.498
CYP2d6-sub 0.782
CYP3a4-inh 0.036
CYP3a4-sub 0.918
Excretion
CL 7.54
T12 0.87
Toxicity
hERG 0.531
Ames 0.025
ROA 0.64
SkinSen 0.906
Carcinogencity 0.927
EI 0.012
Respiratory 0.978
NR-Aromatase 0.484
Antiviral Prediction
Antiviral Yes
Prediction 0.768309
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