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

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Chemoinformaics analysis of Piscidanone


Physiochemical Properties
Molecular Weight 382.368 nRot 2
Heavy Atom Molecular Weight 364.224 nRig 23
Exact Molecular Weight 382.105 nRing 4
Solubility: LogS -3.942 nHRing 2
Solubility: LogP 3.917 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 46 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 28 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 7 No. of Arom Bond 17
nHA 7 APOL 52.6863
nHD 3 BPOL 24.1337
Medicinal Chemistry Properties
QED 0.619
Synth 3.098
Natural Product Likeliness 2.358
NR-PPAR-gamma 0.98
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.016
Pgp-sub 0.004
HIA 0.055
CACO-2 -4.87
Distribution
MDCK 0.0000164
BBB 0.005
PPB 0.980766
VDSS 0.478
Metabolism
FU 0.0409935
CYP1A2-inh 0.77
CYP1A2-sub 0.739
CYP2c19-inh 0.327
CYP2c19-sub 0.06
CYP2c9-inh 0.836
CYP2c9-sub 0.894
CYP2d6-inh 0.821
CYP2d6-sub 0.44
CYP3a4-inh 0.57
CYP3a4-sub 0.134
Excretion
CL 2.936
T12 0.762
Toxicity
hERG 0.035
Ames 0.077
ROA 0.51
SkinSen 0.791
Carcinogencity 0.364
EI 0.364
Respiratory 0.318
NR-Aromatase 0.902
Antiviral Prediction
Antiviral Yes
Prediction 0.696836
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