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

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Chemoinformaics analysis of Phloraspine


Physiochemical Properties
Molecular Weight 432.469 nRot 9
Heavy Atom Molecular Weight 404.245 nRig 14
Exact Molecular Weight 432.178 nRing 2
Solubility: LogS -3.727 nHRing 0
Solubility: LogP 5.578 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 59 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 31 No. of Aromatic Carbocycles 2
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 23 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 8 No. of Arom Bond 12
nHA 8 APOL 63.4962
nHD 5 BPOL 31.5618
Medicinal Chemistry Properties
QED 0.373
Synth 3.008
Natural Product Likeliness 1.258
NR-PPAR-gamma 0.79
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.599
Pgp-sub 0.603
HIA 0.694
CACO-2 -5.663
Distribution
MDCK 0.00000973
BBB 0.001
PPB 0.986521
VDSS 0.454
Metabolism
FU 0.0153599
CYP1A2-inh 0.224
CYP1A2-sub 0.912
CYP2c19-inh 0.273
CYP2c19-sub 0.068
CYP2c9-inh 0.752
CYP2c9-sub 0.741
CYP2d6-inh 0.289
CYP2d6-sub 0.214
CYP3a4-inh 0.137
CYP3a4-sub 0.127
Excretion
CL 7.625
T12 0.458
Toxicity
hERG 0.047
Ames 0.302
ROA 0.043
SkinSen 0.952
Carcinogencity 0.045
EI 0.888
Respiratory 0.066
NR-Aromatase 0.737
Antiviral Prediction
Antiviral Yes
Prediction 0.739765
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