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

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Chemoinformaics analysis of Fixed Oil


Physiochemical Properties
Molecular Weight 154.596 nRot 2
Heavy Atom Molecular Weight 147.54 nRig 7
Exact Molecular Weight 154.019 nRing 1
Solubility: LogS -2.411 nHRing 0
Solubility: LogP 1.932 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 17 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 7 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 1 APOL 21.0096
nHD 0 BPOL 8.40045
Medicinal Chemistry Properties
QED 0.471
Synth 1.562
Natural Product Likeliness -0.599
NR-PPAR-gamma 0.626
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.361
Distribution
MDCK 0.0000366
BBB 0.974
PPB 0.795981
VDSS 0.501
Metabolism
FU 0.172599
CYP1A2-inh 0.962
CYP1A2-sub 0.699
CYP2c19-inh 0.708
CYP2c19-sub 0.116
CYP2c9-inh 0.267
CYP2c9-sub 0.243
CYP2d6-inh 0.023
CYP2d6-sub 0.263
CYP3a4-inh 0.02
CYP3a4-sub 0.203
Excretion
CL 7.856
T12 0.822
Toxicity
hERG 0.13
Ames 0.56
ROA 0.904
SkinSen 0.913
Carcinogencity 0.5
EI 0.997
Respiratory 0.983
NR-Aromatase 0.024
Antiviral Prediction
Antiviral No
Prediction 0.887946
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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