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

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Chemoinformaics analysis of Kidjolanin


Physiochemical Properties
Molecular Weight 510.627 nRot 4
Heavy Atom Molecular Weight 472.323 nRig 29
Exact Molecular Weight 510.262 nRing 5
Solubility: LogS -4.376 nHRing 0
Solubility: LogP 2.52 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 75 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 37 No. of Aromatic Carbocycles 1
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 7 No. of Arom Bond 6
nHA 7 APOL 81.0521
nHD 4 BPOL 41.5939
Medicinal Chemistry Properties
QED 0.279
Synth 4.762
Natural Product Likeliness 2.658
NR-PPAR-gamma 0.089
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.106
Pgp-sub 0.987
HIA 0.079
CACO-2 -5.09
Distribution
MDCK 0.0000174
BBB 0.987
PPB 0.911227
VDSS 0.511
Metabolism
FU 0.127557
CYP1A2-inh 0.046
CYP1A2-sub 0.79
CYP2c19-inh 0.177
CYP2c19-sub 0.555
CYP2c9-inh 0.308
CYP2c9-sub 0.497
CYP2d6-inh 0.05
CYP2d6-sub 0.086
CYP3a4-inh 0.652
CYP3a4-sub 0.775
Excretion
CL 3.832
T12 0.356
Toxicity
hERG 0.023
Ames 0.005
ROA 0.014
SkinSen 0.683
Carcinogencity 0.875
EI 0.021
Respiratory 0.932
NR-Aromatase 0.977
Antiviral Prediction
Antiviral Yes
Prediction 0.846466
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