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

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Chemoinformaics analysis of CALACONE


Physiochemical Properties
Molecular Weight 220.356 nRot 4
Heavy Atom Molecular Weight 196.164 nRig 8
Exact Molecular Weight 220.183 nRing 1
Solubility: LogS -4.843 nHRing 0
Solubility: LogP 4.541 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 40 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 41.855
nHD 0 BPOL 24.945
Medicinal Chemistry Properties
QED 0.646
Synth 3.651
Natural Product Likeliness 1.865
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.971
Pgp-sub 0
HIA 0.003
CACO-2 -4.54
Distribution
MDCK 0.0000198
BBB 0.186
PPB 0.962778
VDSS 1.615
Metabolism
FU 0.0189788
CYP1A2-inh 0.643
CYP1A2-sub 0.84
CYP2c19-inh 0.343
CYP2c19-sub 0.884
CYP2c9-inh 0.381
CYP2c9-sub 0.332
CYP2d6-inh 0.893
CYP2d6-sub 0.437
CYP3a4-inh 0.189
CYP3a4-sub 0.498
Excretion
CL 3.924
T12 0.24
Toxicity
hERG 0.014
Ames 0.014
ROA 0.026
SkinSen 0.113
Carcinogencity 0.579
EI 0.21
Respiratory 0.281
NR-Aromatase 0.006
Antiviral Prediction
Antiviral Yes
Prediction 0.904071
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A database of all the medicinal plants having PAN India presence.
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