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

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Chemoinformaics analysis of Chukrasin E


Physiochemical Properties
Molecular Weight 350.455 nRot 1
Heavy Atom Molecular Weight 320.215 nRig 9
Exact Molecular Weight 350.209 nRing 6
Solubility: LogS -4.023 nHRing 2
Solubility: LogP 6.616 No. of Aliphatic Rings 6
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 55 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 25 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 4
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 2
No. of Carbon atom 20 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 4 APOL 57.4138
nHD 3 BPOL 32.7002
Medicinal Chemistry Properties
QED 0.363
Synth 2.736
Natural Product Likeliness 1.535
NR-PPAR-gamma 0.945
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.009
CACO-2 -4.766
Distribution
MDCK 0.0000197
BBB 0.188
PPB 0.991308
VDSS 2.341
Metabolism
FU 0.0130046
CYP1A2-inh 0.977
CYP1A2-sub 0.158
CYP2c19-inh 0.946
CYP2c19-sub 0.059
CYP2c9-inh 0.802
CYP2c9-sub 0.979
CYP2d6-inh 0.963
CYP2d6-sub 0.855
CYP3a4-inh 0.844
CYP3a4-sub 0.083
Excretion
CL 9.534
T12 0.771
Toxicity
hERG 0.011
Ames 0.037
ROA 0.016
SkinSen 0.971
Carcinogencity 0.138
EI 0.986
Respiratory 0.887
NR-Aromatase 0.622
Antiviral Prediction
Antiviral Yes
Prediction 0.544625
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