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

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Chemoinformaics analysis of CHEMBL1689344


Physiochemical Properties
Molecular Weight 398.411 nRot 5
Heavy Atom Molecular Weight 376.235 nRig 19
Exact Molecular Weight 398.137 nRing 3
Solubility: LogS -3.705 nHRing 1
Solubility: LogP 4.677 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 51 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 29 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 7 No. of Arom Bond 17
nHA 7 APOL 57.0234
nHD 3 BPOL 28.1466
Medicinal Chemistry Properties
QED 0.555
Synth 2.908
Natural Product Likeliness 1.875
NR-PPAR-gamma 0.958
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.093
Pgp-sub 0.055
HIA 0.048
CACO-2 -4.981
Distribution
MDCK 0.0000106
BBB 0.003
PPB 0.901836
VDSS 0.821
Metabolism
FU 0.0947206
CYP1A2-inh 0.909
CYP1A2-sub 0.859
CYP2c19-inh 0.856
CYP2c19-sub 0.063
CYP2c9-inh 0.813
CYP2c9-sub 0.946
CYP2d6-inh 0.839
CYP2d6-sub 0.679
CYP3a4-inh 0.534
CYP3a4-sub 0.1
Excretion
CL 7.822
T12 0.671
Toxicity
hERG 0.018
Ames 0.442
ROA 0.106
SkinSen 0.539
Carcinogencity 0.024
EI 0.797
Respiratory 0.271
NR-Aromatase 0.861
Antiviral Prediction
Antiviral Yes
Prediction 0.925199
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A database of all the medicinal plants having PAN India presence.
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