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

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Chemoinformaics analysis of Cycleanine


Physiochemical Properties
Molecular Weight 622.762 nRot 4
Heavy Atom Molecular Weight 580.426 nRig 42
Exact Molecular Weight 622.304 nRing 10
Solubility: LogS -4.86 nHRing 6
Solubility: LogP 5.864 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 4
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 88 No. of Aliphatic Hetero Cycles 6
No. of Heavy Atom 46 No. of Aromatic Carbocycles 4
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 0
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 0
No. of Carbon atom 38 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 24
No. of Oxygen atom 6 No. of Arom Bond 24
nHA 8 APOL 98.4773
nHD 0 BPOL 55.9707
Medicinal Chemistry Properties
QED 0.238
Synth 5.587
Natural Product Likeliness 1.081
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.676
HIA 0.009
CACO-2 -5.146
Distribution
MDCK 0.0000245
BBB 0.284
PPB 0.661996
VDSS 0.848
Metabolism
FU 0.188903
CYP1A2-inh 0.035
CYP1A2-sub 0.971
CYP2c19-inh 0.069
CYP2c19-sub 0.983
CYP2c9-inh 0.044
CYP2c9-sub 0.604
CYP2d6-inh 0.012
CYP2d6-sub 0.952
CYP3a4-inh 0.094
CYP3a4-sub 0.961
Excretion
CL 7.668
T12 0.143
Toxicity
hERG 0.986
Ames 0.091
ROA 0.241
SkinSen 0.848
Carcinogencity 0.028
EI 0.004
Respiratory 0.527
NR-Aromatase 0.508
Antiviral Prediction
Antiviral Yes
Prediction 0.797565
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