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

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Chemoinformaics analysis of Piscerythramine


Physiochemical Properties
Molecular Weight 451.519 nRot 6
Heavy Atom Molecular Weight 422.287 nRig 20
Exact Molecular Weight 451.199 nRing 3
Solubility: LogS -3.048 nHRing 1
Solubility: LogP 6.003 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 62 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 33 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 29 No. of Saturated Hetero Cycles 0
No. of Carbon atom 26 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 16
No. of Oxygen atom 6 No. of Arom Bond 17
nHA 7 APOL 68.669
nHD 4 BPOL 32.863
Medicinal Chemistry Properties
QED 0.231
Synth 3.452
Natural Product Likeliness 1.559
NR-PPAR-gamma 0.882
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.433
Pgp-sub 0.989
HIA 0.095
CACO-2 -4.902
Distribution
MDCK 0.00000854
BBB 0.003
PPB 0.888507
VDSS 0.997
Metabolism
FU 0.0885901
CYP1A2-inh 0.671
CYP1A2-sub 0.391
CYP2c19-inh 0.784
CYP2c19-sub 0.062
CYP2c9-inh 0.781
CYP2c9-sub 0.922
CYP2d6-inh 0.822
CYP2d6-sub 0.271
CYP3a4-inh 0.186
CYP3a4-sub 0.081
Excretion
CL 7.431
T12 0.311
Toxicity
hERG 0.024
Ames 0.017
ROA 0.471
SkinSen 0.865
Carcinogencity 0.077
EI 0.082
Respiratory 0.469
NR-Aromatase 0.873
Antiviral Prediction
Antiviral Yes
Prediction 0.797172
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A database of all the medicinal plants having PAN India presence.
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