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

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Chemoinformaics analysis of Panaxynol linoleate


Physiochemical Properties
Molecular Weight 506.815 nRot 23
Heavy Atom Molecular Weight 452.383 nRig 5
Exact Molecular Weight 506.412 nRing 0
Solubility: LogS -1.384 nHRing 0
Solubility: LogP 1.992 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 91 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 37 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 54 No. of Saturated Hetero Cycles 0
No. of Carbon atom 35 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 96.0608
nHD 0 BPOL 56.7772
Medicinal Chemistry Properties
QED 0.49
Synth 5.141
Natural Product Likeliness 0.248
NR-PPAR-gamma 0.057
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.013
HIA 0.011
CACO-2 -5.117
Distribution
MDCK 0.0000358
BBB 0.842
PPB 0.663417
VDSS 1.603
Metabolism
FU 0.347554
CYP1A2-inh 0.985
CYP1A2-sub 0.837
CYP2c19-inh 0.612
CYP2c19-sub 0.9
CYP2c9-inh 0.22
CYP2c9-sub 0.858
CYP2d6-inh 0.003
CYP2d6-sub 0.829
CYP3a4-inh 0.01
CYP3a4-sub 0.299
Excretion
CL 11.003
T12 0.905
Toxicity
hERG 0.003
Ames 0.023
ROA 0.975
SkinSen 0.795
Carcinogencity 0.496
EI 0.446
Respiratory 0.056
NR-Aromatase 0.221
Antiviral Prediction
Antiviral Yes
Prediction 0.63547
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A database of all the medicinal plants having PAN India presence.
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