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

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Chemoinformaics analysis of Cyclamiretin A


Physiochemical Properties
Molecular Weight 472.71 nRot 1
Heavy Atom Molecular Weight 424.326 nRig 30
Exact Molecular Weight 472.355 nRing 6
Solubility: LogS -4.939 nHRing 1
Solubility: LogP 4.14 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 82 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 5
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 1
No. of Carbon atom 30 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 85.3141
nHD 2 BPOL 50.7579
Medicinal Chemistry Properties
QED 0.492
Synth 6.391
Natural Product Likeliness 3.246
NR-PPAR-gamma 0.949
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.321
Pgp-sub 0.003
HIA 0.006
CACO-2 -5.355
Distribution
MDCK 0.0000134
BBB 0.611
PPB 0.76257
VDSS 1.161
Metabolism
FU 0.142618
CYP1A2-inh 0.003
CYP1A2-sub 0.627
CYP2c19-inh 0.017
CYP2c19-sub 0.779
CYP2c9-inh 0.086
CYP2c9-sub 0.043
CYP2d6-inh 0.077
CYP2d6-sub 0.042
CYP3a4-inh 0.877
CYP3a4-sub 0.538
Excretion
CL 4.626
T12 0.207
Toxicity
hERG 0.055
Ames 0.005
ROA 0.56
SkinSen 0.938
Carcinogencity 0.093
EI 0.214
Respiratory 0.982
NR-Aromatase 0.883
Antiviral Prediction
Antiviral No
Prediction 0.610351
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