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

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Chemoinformaics analysis of cuchiloside


Physiochemical Properties
Molecular Weight 432.422 nRot 7
Heavy Atom Molecular Weight 404.198 nRig 18
Exact Molecular Weight 432.163 nRing 3
Solubility: LogS -1.211 nHRing 2
Solubility: LogP -1.305 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 58 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 30 No. of Aromatic Carbocycles 1
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 2
No. of Carbon atom 19 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 11 No. of Arom Bond 6
nHA 11 APOL 59.2222
nHD 7 BPOL 35.0338
Medicinal Chemistry Properties
QED 0.237
Synth 4.236
Natural Product Likeliness 1.8
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.007
Pgp-sub 0.959
HIA 0.985
CACO-2 -6.116
Distribution
MDCK 0.0000198
BBB 0.19
PPB 0.42113
VDSS 0.289
Metabolism
FU 0.427856
CYP1A2-inh 0.015
CYP1A2-sub 0.045
CYP2c19-inh 0.028
CYP2c19-sub 0.082
CYP2c9-inh 0.002
CYP2c9-sub 0.07
CYP2d6-inh 0.018
CYP2d6-sub 0.145
CYP3a4-inh 0.011
CYP3a4-sub 0.016
Excretion
CL 0.936
T12 0.803
Toxicity
hERG 0.516
Ames 0.182
ROA 0.184
SkinSen 0.938
Carcinogencity 0.126
EI 0.432
Respiratory 0.02
NR-Aromatase 0.061
Antiviral Prediction
Antiviral Yes
Prediction 0.582363
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