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

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Chemoinformaics analysis of Woodrosin II


Physiochemical Properties
Molecular Weight 1371.56 nRot 20
Heavy Atom Molecular Weight 1260.69 nRig 56
Exact Molecular Weight 1370.71 nRing 6
Solubility: LogS -3.779 nHRing 6
Solubility: LogP 4.406 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 205 No. of Aliphatic Hetero Cycles 6
No. of Heavy Atom 95 No. of Aromatic Carbocycles 0
nHetero 30 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 0
No. of Hydrogen atom 110 No. of Saturated Hetero Cycles 6
No. of Carbon atom 65 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 30 No. of Arom Bond 0
nHA 30 APOL 205.957
nHD 10 BPOL 140.733
Medicinal Chemistry Properties
QED 0.046
Synth 7.846
Natural Product Likeliness 1.25
NR-PPAR-gamma 0.015
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.999
Pgp-sub 0.982
HIA 0.984
CACO-2 -5.678
Distribution
MDCK 0.00056608
BBB 0.059
PPB 0.787347
VDSS 0.139
Metabolism
FU 0.0937058
CYP1A2-inh 0
CYP1A2-sub 0.02
CYP2c19-inh 0.001
CYP2c19-sub 0.048
CYP2c9-inh 0
CYP2c9-sub 0.014
CYP2d6-inh 0.009
CYP2d6-sub 0.012
CYP3a4-inh 0.3
CYP3a4-sub 0.095
Excretion
CL 0.727
T12 0.013
Toxicity
hERG 0.06
Ames 0.067
ROA 0.75
SkinSen 0.007
Carcinogencity 0.028
EI 0.001
Respiratory 0.002
NR-Aromatase 0.434
Antiviral Prediction
Antiviral Yes
Prediction 0.73749
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