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

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Chemoinformaics analysis of Yingzhaosu A


Physiochemical Properties
Molecular Weight 270.369 nRot 3
Heavy Atom Molecular Weight 244.161 nRig 11
Exact Molecular Weight 270.183 nRing 2
Solubility: LogS -1.989 nHRing 1
Solubility: LogP 2.11 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 45 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 45.5946
nHD 2 BPOL 27.8194
Medicinal Chemistry Properties
QED 0.61
Synth 5.683
Natural Product Likeliness 2.784
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.008
HIA 0.009
CACO-2 -4.45
Distribution
MDCK 0.0000227
BBB 0.936
PPB 0.741901
VDSS 1.619
Metabolism
FU 0.29622
CYP1A2-inh 0.021
CYP1A2-sub 0.337
CYP2c19-inh 0.017
CYP2c19-sub 0.909
CYP2c9-inh 0.033
CYP2c9-sub 0.521
CYP2d6-inh 0.004
CYP2d6-sub 0.726
CYP3a4-inh 0.068
CYP3a4-sub 0.304
Excretion
CL 8.469
T12 0.315
Toxicity
hERG 0.017
Ames 0.022
ROA 0.112
SkinSen 0.046
Carcinogencity 0.297
EI 0.037
Respiratory 0.927
NR-Aromatase 0.042
Antiviral Prediction
Antiviral Yes
Prediction 0.887131
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