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

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Chemoinformaics analysis of SALASPERMIC ACID


Physiochemical Properties
Molecular Weight 472.71 nRot 1
Heavy Atom Molecular Weight 424.326 nRig 30
Exact Molecular Weight 472.355 nRing 6
Solubility: LogS -4.857 nHRing 1
Solubility: LogP 5.482 No. of Aliphatic Rings 6
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 82 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 5
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 1
No. of Carbon atom 30 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 3 APOL 85.3141
nHD 2 BPOL 50.7579
Medicinal Chemistry Properties
QED 0.448
Synth 6.372
Natural Product Likeliness 3.011
NR-PPAR-gamma 0.602
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.003
Pgp-sub 0
HIA 0.047
CACO-2 -5.326
Distribution
MDCK 0.0000184
BBB 0.623
PPB 0.984195
VDSS 1.078
Metabolism
FU 0.0307868
CYP1A2-inh 0.002
CYP1A2-sub 0.877
CYP2c19-inh 0.009
CYP2c19-sub 0.935
CYP2c9-inh 0.043
CYP2c9-sub 0.091
CYP2d6-inh 0.018
CYP2d6-sub 0.189
CYP3a4-inh 0.111
CYP3a4-sub 0.124
Excretion
CL 3.402
T12 0.065
Toxicity
hERG 0.006
Ames 0.04
ROA 0.069
SkinSen 0.086
Carcinogencity 0.029
EI 0.428
Respiratory 0.878
NR-Aromatase 0.813
Antiviral Prediction
Antiviral No
Prediction 0.674682
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A database of all the medicinal plants having PAN India presence.
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