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

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Chemoinformaics analysis of PIPEROL-B


Physiochemical Properties
Molecular Weight 358.434 nRot 6
Heavy Atom Molecular Weight 332.226 nRig 17
Exact Molecular Weight 358.178 nRing 3
Solubility: LogS -3.363 nHRing 0
Solubility: LogP 2.309 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 52 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 26 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 5 No. of Arom Bond 6
nHA 5 APOL 56.4166
nHD 1 BPOL 32.1594
Medicinal Chemistry Properties
QED 0.792
Synth 4.948
Natural Product Likeliness 1.856
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.753
Pgp-sub 0
HIA 0.045
CACO-2 -4.556
Distribution
MDCK 0.000015
BBB 0.423
PPB 0.912618
VDSS 0.873
Metabolism
FU 0.0771433
CYP1A2-inh 0.033
CYP1A2-sub 0.943
CYP2c19-inh 0.191
CYP2c19-sub 0.912
CYP2c9-inh 0.074
CYP2c9-sub 0.588
CYP2d6-inh 0.25
CYP2d6-sub 0.877
CYP3a4-inh 0.931
CYP3a4-sub 0.827
Excretion
CL 11.024
T12 0.225
Toxicity
hERG 0.037
Ames 0.014
ROA 0.742
SkinSen 0.049
Carcinogencity 0.579
EI 0.017
Respiratory 0.911
NR-Aromatase 0.021
Antiviral Prediction
Antiviral No
Prediction 0.691319
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A database of all the medicinal plants having PAN India presence.
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