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

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Chemoinformaics analysis of Formononetin


Physiochemical Properties
Molecular Weight 268.268 nRot 2
Heavy Atom Molecular Weight 256.172 nRig 18
Exact Molecular Weight 268.074 nRing 3
Solubility: LogS -3.566 nHRing 1
Solubility: LogP 3.233 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 4 No. of Arom Bond 17
nHA 4 APOL 37.9295
nHD 1 BPOL 16.3785
Medicinal Chemistry Properties
QED 0.775
Synth 1.952
Natural Product Likeliness 0.668
NR-PPAR-gamma 0.026
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.003
Pgp-sub 0.97
HIA 0.004
CACO-2 -4.647
Distribution
MDCK 0.0000195
BBB 0.107
PPB 0.972561
VDSS 0.468
Metabolism
FU 0.0206753
CYP1A2-inh 0.968
CYP1A2-sub 0.857
CYP2c19-inh 0.804
CYP2c19-sub 0.064
CYP2c9-inh 0.596
CYP2c9-sub 0.946
CYP2d6-inh 0.913
CYP2d6-sub 0.923
CYP3a4-inh 0.841
CYP3a4-sub 0.265
Excretion
CL 5.497
T12 0.547
Toxicity
hERG 0.183
Ames 0.161
ROA 0.25
SkinSen 0.712
Carcinogencity 0.488
EI 0.96
Respiratory 0.332
NR-Aromatase 0.492
Antiviral Prediction
Antiviral Yes
Prediction 0.792362
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