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

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Chemoinformaics analysis of Ponfolin


Physiochemical Properties
Molecular Weight 380.484 nRot 5
Heavy Atom Molecular Weight 352.26 nRig 19
Exact Molecular Weight 380.199 nRing 3
Solubility: LogS -3.773 nHRing 2
Solubility: LogP 6.4 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 56 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 28 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 24 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 4 No. of Arom Bond 11
nHA 4 APOL 61.9582
nHD 0 BPOL 34.1658
Medicinal Chemistry Properties
QED 0.487
Synth 3.633
Natural Product Likeliness 2.46
NR-PPAR-gamma 0.864
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.999
Pgp-sub 0
HIA 0.186
CACO-2 -4.719
Distribution
MDCK 0.0000177
BBB 0.007
PPB 0.922617
VDSS 1.351
Metabolism
FU 0.0666944
CYP1A2-inh 0.863
CYP1A2-sub 0.66
CYP2c19-inh 0.785
CYP2c19-sub 0.533
CYP2c9-inh 0.866
CYP2c9-sub 0.782
CYP2d6-inh 0.906
CYP2d6-sub 0.503
CYP3a4-inh 0.898
CYP3a4-sub 0.673
Excretion
CL 2.249
T12 0.089
Toxicity
hERG 0.039
Ames 0.01
ROA 0.95
SkinSen 0.156
Carcinogencity 0.932
EI 0.071
Respiratory 0.908
NR-Aromatase 0.955
Antiviral Prediction
Antiviral Yes
Prediction 0.7554
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A database of all the medicinal plants having PAN India presence.
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