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

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Chemoinformaics analysis of Sitosterols


Physiochemical Properties
Molecular Weight 416.734 nRot 6
Heavy Atom Molecular Weight 364.318 nRig 20
Exact Molecular Weight 416.402 nRing 4
Solubility: LogS -6.925 nHRing 0
Solubility: LogP 8.442 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 82 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 30 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 0
No. of Carbon atom 29 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 83.9052
nHD 1 BPOL 52.1668
Medicinal Chemistry Properties
QED 0.463
Synth 4.371
Natural Product Likeliness 2.388
NR-PPAR-gamma 0.01
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.919
Pgp-sub 0.03
HIA 0.002
CACO-2 -4.723
Distribution
MDCK 0.0000119
BBB 0.077
PPB 0.933832
VDSS 1.484
Metabolism
FU 0.0119541
CYP1A2-inh 0.101
CYP1A2-sub 0.511
CYP2c19-inh 0.086
CYP2c19-sub 0.932
CYP2c9-inh 0.196
CYP2c9-sub 0.106
CYP2d6-inh 0.022
CYP2d6-sub 0.291
CYP3a4-inh 0.43
CYP3a4-sub 0.801
Excretion
CL 10.625
T12 0.042
Toxicity
hERG 0.977
Ames 0.004
ROA 0.01
SkinSen 0.971
Carcinogencity 0.052
EI 0.831
Respiratory 0.231
NR-Aromatase 0.013
Antiviral Prediction
Antiviral No
Prediction 0.700518
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A database of all the medicinal plants having PAN India presence.
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