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

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Chemoinformaics analysis of ATRACTYLON


Physiochemical Properties
Molecular Weight 216.324 nRot 0
Heavy Atom Molecular Weight 196.164 nRig 16
Exact Molecular Weight 216.151 nRing 3
Solubility: LogS -4.619 nHRing 1
Solubility: LogP 4.476 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 1 No. of Arom Bond 5
nHA 1 APOL 39.1879
nHD 0 BPOL 21.8001
Medicinal Chemistry Properties
QED 0.596
Synth 4.082
Natural Product Likeliness 2.969
NR-PPAR-gamma 0.024
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.615
Pgp-sub 0
HIA 0.003
CACO-2 -4.661
Distribution
MDCK 0.0000207
BBB 0.566
PPB 0.942898
VDSS 2.5
Metabolism
FU 0.0551917
CYP1A2-inh 0.476
CYP1A2-sub 0.701
CYP2c19-inh 0.363
CYP2c19-sub 0.519
CYP2c9-inh 0.336
CYP2c9-sub 0.589
CYP2d6-inh 0.372
CYP2d6-sub 0.914
CYP3a4-inh 0.402
CYP3a4-sub 0.314
Excretion
CL 11.59
T12 0.137
Toxicity
hERG 0.014
Ames 0.017
ROA 0.543
SkinSen 0.053
Carcinogencity 0.604
EI 0.037
Respiratory 0.9
NR-Aromatase 0.443
Antiviral Prediction
Antiviral Yes
Prediction 0.790329
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A database of all the medicinal plants having PAN India presence.
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