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

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Chemoinformaics analysis of Stearic acid


Physiochemical Properties
Molecular Weight 284.484 nRot 16
Heavy Atom Molecular Weight 248.196 nRig 6
Exact Molecular Weight 284.272 nRing 0
Solubility: LogS -3.592 nHRing 0
Solubility: LogP 3.613 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 56 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 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 1 APOL 55.6685
nHD 1 BPOL 36.9835
Medicinal Chemistry Properties
QED 0.534
Synth 1.272
Natural Product Likeliness -1.127
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.005
Pgp-sub 0.006
HIA 0.003
CACO-2 -4.221
Distribution
MDCK 0.000022
BBB 0.945
PPB 0.914137
VDSS 2.098
Metabolism
FU 0.0691768
CYP1A2-inh 0.951
CYP1A2-sub 0.929
CYP2c19-inh 0.879
CYP2c19-sub 0.753
CYP2c9-inh 0.385
CYP2c9-sub 0.323
CYP2d6-inh 0.597
CYP2d6-sub 0.605
CYP3a4-inh 0.102
CYP3a4-sub 0.454
Excretion
CL 10.935
T12 0.661
Toxicity
hERG 0.048
Ames 0.016
ROA 0.031
SkinSen 0.347
Carcinogencity 0.245
EI 0.994
Respiratory 0.082
NR-Aromatase 0.005
Antiviral Prediction
Antiviral Yes
Prediction 0.572136
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A database of all the medicinal plants having PAN India presence.
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