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

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Chemoinformaics analysis of Auraptenol


Physiochemical Properties
Molecular Weight 260.289 nRot 4
Heavy Atom Molecular Weight 244.161 nRig 13
Exact Molecular Weight 260.105 nRing 2
Solubility: LogS -2.581 nHRing 1
Solubility: LogP 2.082 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 4 No. of Arom Bond 11
nHA 4 APOL 38.9267
nHD 1 BPOL 20.3913
Medicinal Chemistry Properties
QED 0.676
Synth 3.041
Natural Product Likeliness 1.94
NR-PPAR-gamma 0.104
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.004
Pgp-sub 0.719
HIA 0.008
CACO-2 -4.778
Distribution
MDCK 0.0000198
BBB 0.228
PPB 0.780455
VDSS 1.165
Metabolism
FU 0.247241
CYP1A2-inh 0.872
CYP1A2-sub 0.955
CYP2c19-inh 0.211
CYP2c19-sub 0.29
CYP2c9-inh 0.077
CYP2c9-sub 0.805
CYP2d6-inh 0.275
CYP2d6-sub 0.869
CYP3a4-inh 0.089
CYP3a4-sub 0.336
Excretion
CL 12.392
T12 0.671
Toxicity
hERG 0.052
Ames 0.33
ROA 0.798
SkinSen 0.255
Carcinogencity 0.896
EI 0.061
Respiratory 0.948
NR-Aromatase 0.801
Antiviral Prediction
Antiviral Yes
Prediction 0.69067
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A database of all the medicinal plants having PAN India presence.
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