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

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Chemoinformaics analysis of Calycosin


Physiochemical Properties
Molecular Weight 284.267 nRot 2
Heavy Atom Molecular Weight 272.171 nRig 18
Exact Molecular Weight 284.068 nRing 3
Solubility: LogS -3.628 nHRing 1
Solubility: LogP 2.701 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 2
nHetero 5 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 5 No. of Arom Bond 17
nHA 5 APOL 38.7315
nHD 2 BPOL 16.3785
Medicinal Chemistry Properties
QED 0.756
Synth 2.182
Natural Product Likeliness 1.008
NR-PPAR-gamma 0.138
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.004
Pgp-sub 0.99
HIA 0.005
CACO-2 -4.686
Distribution
MDCK 0.0000143
BBB 0.041
PPB 0.968018
VDSS 0.438
Metabolism
FU 0.0294716
CYP1A2-inh 0.965
CYP1A2-sub 0.849
CYP2c19-inh 0.806
CYP2c19-sub 0.058
CYP2c9-inh 0.577
CYP2c9-sub 0.926
CYP2d6-inh 0.894
CYP2d6-sub 0.904
CYP3a4-inh 0.87
CYP3a4-sub 0.2
Excretion
CL 7.513
T12 0.865
Toxicity
hERG 0.057
Ames 0.051
ROA 0.223
SkinSen 0.852
Carcinogencity 0.409
EI 0.942
Respiratory 0.298
NR-Aromatase 0.759
Antiviral Prediction
Antiviral Yes
Prediction 0.815753
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A database of all the medicinal plants having PAN India presence.
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