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

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Chemoinformaics analysis of Paniculide A


Physiochemical Properties
Molecular Weight 264.321 nRot 3
Heavy Atom Molecular Weight 244.161 nRig 13
Exact Molecular Weight 264.136 nRing 3
Solubility: LogS -3.013 nHRing 2
Solubility: LogP 3.107 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 39 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 41.5939
nHD 1 BPOL 24.4041
Medicinal Chemistry Properties
QED 0.65
Synth 4.653
Natural Product Likeliness 2.553
NR-PPAR-gamma 0.732
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.004
Pgp-sub 0.482
HIA 0.031
CACO-2 -4.855
Distribution
MDCK 0.0000139
BBB 0.415
PPB 0.924885
VDSS 2.264
Metabolism
FU 0.0708111
CYP1A2-inh 0.05
CYP1A2-sub 0.249
CYP2c19-inh 0.015
CYP2c19-sub 0.804
CYP2c9-inh 0.024
CYP2c9-sub 0.641
CYP2d6-inh 0.007
CYP2d6-sub 0.411
CYP3a4-inh 0.015
CYP3a4-sub 0.146
Excretion
CL 14.496
T12 0.579
Toxicity
hERG 0.006
Ames 0.06
ROA 0.703
SkinSen 0.326
Carcinogencity 0.648
EI 0.01
Respiratory 0.913
NR-Aromatase 0.856
Antiviral Prediction
Antiviral Yes
Prediction 0.773519
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