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

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Chemoinformaics analysis of bidenlignaside B


Physiochemical Properties
Molecular Weight 538.546 nRot 11
Heavy Atom Molecular Weight 504.274 nRig 19
Exact Molecular Weight 538.205 nRing 3
Solubility: LogS -2.442 nHRing 1
Solubility: LogP -0.879 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 72 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 38 No. of Aromatic Carbocycles 2
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 1
No. of Carbon atom 26 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 12 No. of Arom Bond 12
nHA 12 APOL 75.715
nHD 8 BPOL 41.053
Medicinal Chemistry Properties
QED 0.192
Synth 4.4
Natural Product Likeliness 1.519
NR-PPAR-gamma 0.857
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.002
Pgp-sub 0.978
HIA 0.964
CACO-2 -6.088
Distribution
MDCK 0.0000518
BBB 0.634
PPB 0.765828
VDSS 0.331
Metabolism
FU 0.220152
CYP1A2-inh 0.008
CYP1A2-sub 0.101
CYP2c19-inh 0.006
CYP2c19-sub 0.459
CYP2c9-inh 0
CYP2c9-sub 0.411
CYP2d6-inh 0
CYP2d6-sub 0.235
CYP3a4-inh 0.006
CYP3a4-sub 0.037
Excretion
CL 2.722
T12 0.71
Toxicity
hERG 0.133
Ames 0.098
ROA 0.073
SkinSen 0.908
Carcinogencity 0.042
EI 0.007
Respiratory 0.039
NR-Aromatase 0.821
Antiviral Prediction
Antiviral Yes
Prediction 0.942705
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