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

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Chemoinformaics analysis of CHEMBL489990


Physiochemical Properties
Molecular Weight 836.969 nRot 9
Heavy Atom Molecular Weight 772.457 nRig 43
Exact Molecular Weight 836.419 nRing 8
Solubility: LogS -3.132 nHRing 3
Solubility: LogP 1.288 No. of Aliphatic Rings 8
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 123 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 59 No. of Aromatic Carbocycles 0
nHetero 16 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 64 No. of Saturated Hetero Cycles 2
No. of Carbon atom 43 No. of Saturated Rings 7
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 16 No. of Arom Bond 0
nHA 15 APOL 127.317
nHD 7 BPOL 77.2253
Medicinal Chemistry Properties
QED 0.099
Synth 6.983
Natural Product Likeliness 2.56
NR-PPAR-gamma 0.838
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.186
Pgp-sub 0.179
HIA 0.939
CACO-2 -5.923
Distribution
MDCK 0.000126673
BBB 0.057
PPB 0.841161
VDSS 0.606
Metabolism
FU 0.147215
CYP1A2-inh 0
CYP1A2-sub 0.871
CYP2c19-inh 0.001
CYP2c19-sub 0.383
CYP2c9-inh 0
CYP2c9-sub 0.049
CYP2d6-inh 0
CYP2d6-sub 0.085
CYP3a4-inh 0.136
CYP3a4-sub 0.057
Excretion
CL 1.098
T12 0.042
Toxicity
hERG 0.005
Ames 0.072
ROA 0.593
SkinSen 0.002
Carcinogencity 0.028
EI 0.002
Respiratory 0.139
NR-Aromatase 0.811
Antiviral Prediction
Antiviral Yes
Prediction 0.844546
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A database of all the medicinal plants having PAN India presence.
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