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

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Chemoinformaics analysis of Cerleaside A


Physiochemical Properties
Molecular Weight 327.424 nRot 0
Heavy Atom Molecular Weight 302.224 nRig 27
Exact Molecular Weight 327.183 nRing 8
Solubility: LogS -3.01 nHRing 3
Solubility: LogP 1.248 No. of Aliphatic Rings 8
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 5
Atoms Count 49 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 9 No. Saturated Carbocycles 5
No. of Hydrogen atom 25 No. of Saturated Hetero Cycles 3
No. of Carbon atom 20 No. of Saturated Rings 8
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 4 APOL 53.5758
nHD 2 BPOL 27.6582
Medicinal Chemistry Properties
QED 0.659
Synth 5.605
Natural Product Likeliness 3.265
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.004
Pgp-sub 0.125
HIA 0.068
CACO-2 -5.366
Distribution
MDCK 0.0000121
BBB 0.272
PPB 0.375592
VDSS 1.854
Metabolism
FU 0.590119
CYP1A2-inh 0.001
CYP1A2-sub 0.957
CYP2c19-inh 0.019
CYP2c19-sub 0.866
CYP2c9-inh 0.009
CYP2c9-sub 0.093
CYP2d6-inh 0.007
CYP2d6-sub 0.167
CYP3a4-inh 0.665
CYP3a4-sub 0.748
Excretion
CL 15.525
T12 0.102
Toxicity
hERG 0.003
Ames 0.031
ROA 0.969
SkinSen 0.007
Carcinogencity 0.93
EI 0.008
Respiratory 0.979
NR-Aromatase 0.003
Antiviral Prediction
Antiviral Yes
Prediction 0.608366
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