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

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Chemoinformaics analysis of 2,3-DIPALMITO-1-OLEIN


Physiochemical Properties
Molecular Weight 833.377 nRot 48
Heavy Atom Molecular Weight 732.577 nRig 4
Exact Molecular Weight 832.752 nRing 0
Solubility: LogS -7.956 nHRing 0
Solubility: LogP 17.462 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 159 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 59 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 100 No. of Saturated Hetero Cycles 0
No. of Carbon atom 53 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 6 APOL 160.001
nHD 0 BPOL 108.133
Medicinal Chemistry Properties
QED 0.026
Synth 3.248
Natural Product Likeliness 0.402
NR-PPAR-gamma 0.036
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.01
HIA 0.004
CACO-2 -5.271
Distribution
MDCK 0.000000656
BBB 0
PPB 1.09019
VDSS 4.045
Metabolism
FU 0.00417249
CYP1A2-inh 0.007
CYP1A2-sub 0.08
CYP2c19-inh 0.053
CYP2c19-sub 0.026
CYP2c9-inh 0.005
CYP2c9-sub 0.987
CYP2d6-inh 0.016
CYP2d6-sub 0.002
CYP3a4-inh 0.123
CYP3a4-sub 0.006
Excretion
CL 4.531
T12 0.008
Toxicity
hERG 0.242
Ames 0.003
ROA 0.001
SkinSen 0.996
Carcinogencity 0.035
EI 0.86
Respiratory 0.113
NR-Aromatase 0.033
Antiviral Prediction
Antiviral Yes
Prediction 0.713786
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A database of all the medicinal plants having PAN India presence.
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