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

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Chemoinformaics analysis of Sterol


Physiochemical Properties
Molecular Weight 248.41 nRot 0
Heavy Atom Molecular Weight 220.186 nRig 20
Exact Molecular Weight 248.214 nRing 4
Solubility: LogS -5.79 nHRing 0
Solubility: LogP 4.514 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 46 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 47.8622
nHD 1 BPOL 28.0898
Medicinal Chemistry Properties
QED 0.687
Synth 3.953
Natural Product Likeliness 1.41
NR-PPAR-gamma 0.015
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.008
Pgp-sub 0.002
HIA 0.016
CACO-2 -4.748
Distribution
MDCK 0.000128933
BBB 0.272
PPB 0.961367
VDSS 1.493
Metabolism
FU 0.0151963
CYP1A2-inh 0.375
CYP1A2-sub 0.733
CYP2c19-inh 0.149
CYP2c19-sub 0.796
CYP2c9-inh 0.38
CYP2c9-sub 0.636
CYP2d6-inh 0.002
CYP2d6-sub 0.814
CYP3a4-inh 0.209
CYP3a4-sub 0.627
Excretion
CL 17.341
T12 0.085
Toxicity
hERG 0.095
Ames 0.056
ROA 0.007
SkinSen 0.955
Carcinogencity 0.046
EI 0.579
Respiratory 0.531
NR-Aromatase 0.007
Antiviral Prediction
Antiviral Yes
Prediction 0.653288
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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