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

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Chemoinformaics analysis of PIPERCIDE


Physiochemical Properties
Molecular Weight 355.478 nRot 10
Heavy Atom Molecular Weight 326.246 nRig 14
Exact Molecular Weight 355.215 nRing 2
Solubility: LogS -5.328 nHRing 1
Solubility: LogP 5.408 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 55 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 26 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 29 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 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 3 APOL 59.583
nHD 1 BPOL 34.003
Medicinal Chemistry Properties
QED 0.37
Synth 2.662
Natural Product Likeliness 0.826
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.998
Pgp-sub 0.051
HIA 0.002
CACO-2 -4.931
Distribution
MDCK 0.0000186
BBB 0.198
PPB 0.988613
VDSS 2.294
Metabolism
FU 0.0145217
CYP1A2-inh 0.93
CYP1A2-sub 0.287
CYP2c19-inh 0.934
CYP2c19-sub 0.579
CYP2c9-inh 0.749
CYP2c9-sub 0.947
CYP2d6-inh 0.894
CYP2d6-sub 0.91
CYP3a4-inh 0.945
CYP3a4-sub 0.191
Excretion
CL 11.873
T12 0.366
Toxicity
hERG 0.781
Ames 0.233
ROA 0.053
SkinSen 0.979
Carcinogencity 0.651
EI 0.15
Respiratory 0.96
NR-Aromatase 0.228
Antiviral Prediction
Antiviral Yes
Prediction 0.784291
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A database of all the medicinal plants having PAN India presence.
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