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

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Chemoinformaics analysis of Cassialactone


Physiochemical Properties
Molecular Weight 304.298 nRot 1
Heavy Atom Molecular Weight 288.17 nRig 18
Exact Molecular Weight 304.095 nRing 3
Solubility: LogS -3.834 nHRing 1
Solubility: LogP 3.417 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 22 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 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 10
No. of Oxygen atom 6 No. of Arom Bond 11
nHA 6 APOL 42.2007
nHD 3 BPOL 20.3913
Medicinal Chemistry Properties
QED 0.694
Synth 3.394
Natural Product Likeliness 1.87
NR-PPAR-gamma 0.951
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.004
Pgp-sub 0.002
HIA 0.056
CACO-2 -4.946
Distribution
MDCK 0.0000108
BBB 0.058
PPB 0.970866
VDSS 0.939
Metabolism
FU 0.0528899
CYP1A2-inh 0.964
CYP1A2-sub 0.848
CYP2c19-inh 0.247
CYP2c19-sub 0.126
CYP2c9-inh 0.415
CYP2c9-sub 0.814
CYP2d6-inh 0.653
CYP2d6-sub 0.295
CYP3a4-inh 0.485
CYP3a4-sub 0.128
Excretion
CL 13.741
T12 0.661
Toxicity
hERG 0.015
Ames 0.43
ROA 0.019
SkinSen 0.659
Carcinogencity 0.034
EI 0.689
Respiratory 0.3
NR-Aromatase 0.052
Antiviral Prediction
Antiviral Yes
Prediction 0.811885
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