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

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Chemoinformaics analysis of Bergenin/cuscutin


Physiochemical Properties
Molecular Weight 328.273 nRot 2
Heavy Atom Molecular Weight 312.145 nRig 17
Exact Molecular Weight 328.079 nRing 3
Solubility: LogS -1.782 nHRing 2
Solubility: LogP -0.66 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 39 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 23 No. of Aromatic Carbocycles 1
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 1
No. of Carbon atom 14 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 9 No. of Arom Bond 6
nHA 9 APOL 41.2667
nHD 5 BPOL 22.1273
Medicinal Chemistry Properties
QED 0.422
Synth 4.089
Natural Product Likeliness 2.626
NR-PPAR-gamma 0.644
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.26
HIA 0.837
CACO-2 -6.159
Distribution
MDCK 0.0000856
BBB 0.662
PPB 0.323749
VDSS 0.684
Metabolism
FU 0.541584
CYP1A2-inh 0.032
CYP1A2-sub 0.087
CYP2c19-inh 0.011
CYP2c19-sub 0.271
CYP2c9-inh 0.002
CYP2c9-sub 0.343
CYP2d6-inh 0.004
CYP2d6-sub 0.165
CYP3a4-inh 0.012
CYP3a4-sub 0.048
Excretion
CL 4.946
T12 0.761
Toxicity
hERG 0.021
Ames 0.231
ROA 0.078
SkinSen 0.107
Carcinogencity 0.03
EI 0.013
Respiratory 0.049
NR-Aromatase 0.205
Antiviral Prediction
Antiviral Yes
Prediction 0.616692
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