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

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Chemoinformaics analysis of KAZINOL B


Physiochemical Properties
Molecular Weight 392.495 nRot 3
Heavy Atom Molecular Weight 364.271 nRig 23
Exact Molecular Weight 392.199 nRing 4
Solubility: LogS -3.141 nHRing 2
Solubility: LogP 6.596 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 57 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 29 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 25 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 4 APOL 63.6282
nHD 2 BPOL 31.5618
Medicinal Chemistry Properties
QED 0.643
Synth 3.754
Natural Product Likeliness 2.726
NR-PPAR-gamma 0.977
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.923
Pgp-sub 0.003
HIA 0.009
CACO-2 -4.843
Distribution
MDCK 0.00002
BBB 0.046
PPB 1.00471
VDSS 4.293
Metabolism
FU 0.0160206
CYP1A2-inh 0.744
CYP1A2-sub 0.679
CYP2c19-inh 0.957
CYP2c19-sub 0.262
CYP2c9-inh 0.874
CYP2c9-sub 0.968
CYP2d6-inh 0.877
CYP2d6-sub 0.889
CYP3a4-inh 0.708
CYP3a4-sub 0.502
Excretion
CL 11.443
T12 0.208
Toxicity
hERG 0.615
Ames 0.013
ROA 0.472
SkinSen 0.931
Carcinogencity 0.357
EI 0.035
Respiratory 0.799
NR-Aromatase 0.906
Antiviral Prediction
Antiviral Yes
Prediction 0.636414
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