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

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Chemoinformaics analysis of Kushenol D


Physiochemical Properties
Molecular Weight 452.547 nRot 10
Heavy Atom Molecular Weight 420.291 nRig 16
Exact Molecular Weight 452.22 nRing 2
Solubility: LogS -4.676 nHRing 0
Solubility: LogP 5.903 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 65 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 33 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 27 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 6 APOL 71.2394
nHD 3 BPOL 36.4426
Medicinal Chemistry Properties
QED 0.239
Synth 3.509
Natural Product Likeliness 1.863
NR-PPAR-gamma 0.961
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.81
Pgp-sub 0.039
HIA 0.041
CACO-2 -4.861
Distribution
MDCK 0.0000142
BBB 0.003
PPB 0.992863
VDSS 0.606
Metabolism
FU 0.0110559
CYP1A2-inh 0.851
CYP1A2-sub 0.956
CYP2c19-inh 0.78
CYP2c19-sub 0.388
CYP2c9-inh 0.752
CYP2c9-sub 0.954
CYP2d6-inh 0.92
CYP2d6-sub 0.919
CYP3a4-inh 0.707
CYP3a4-sub 0.311
Excretion
CL 12.843
T12 0.401
Toxicity
hERG 0.041
Ames 0.034
ROA 0.623
SkinSen 0.925
Carcinogencity 0.356
EI 0.849
Respiratory 0.761
NR-Aromatase 0.851
Antiviral Prediction
Antiviral Yes
Prediction 0.840536
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