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

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Chemoinformaics analysis of PIPEROGALONE


Physiochemical Properties
Molecular Weight 342.479 nRot 7
Heavy Atom Molecular Weight 312.239 nRig 10
Exact Molecular Weight 342.219 nRing 1
Solubility: LogS -4.66 nHRing 0
Solubility: LogP 6.626 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 55 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 59.1498
nHD 1 BPOL 31.8322
Medicinal Chemistry Properties
QED 0.253
Synth 3.509
Natural Product Likeliness 1.934
NR-PPAR-gamma 0.97
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.96
Pgp-sub 0.042
HIA 0.012
CACO-2 -4.912
Distribution
MDCK 0.0000258
BBB 0.034
PPB 1.01308
VDSS 6.884
Metabolism
FU 0.0290229
CYP1A2-inh 0.806
CYP1A2-sub 0.765
CYP2c19-inh 0.218
CYP2c19-sub 0.676
CYP2c9-inh 0.456
CYP2c9-sub 0.923
CYP2d6-inh 0.774
CYP2d6-sub 0.88
CYP3a4-inh 0.377
CYP3a4-sub 0.229
Excretion
CL 11.822
T12 0.607
Toxicity
hERG 0.04
Ames 0.044
ROA 0.483
SkinSen 0.957
Carcinogencity 0.604
EI 0.795
Respiratory 0.81
NR-Aromatase 0.433
Antiviral Prediction
Antiviral No
Prediction 0.66802
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A database of all the medicinal plants having PAN India presence.
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