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

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Chemoinformaics analysis of Jatropholone A


Physiochemical Properties
Molecular Weight 296.41 nRot 0
Heavy Atom Molecular Weight 272.218 nRig 19
Exact Molecular Weight 296.178 nRing 4
Solubility: LogS -5.825 nHRing 0
Solubility: LogP 5.249 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 46 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 51.007
nHD 1 BPOL 24.945
Medicinal Chemistry Properties
QED 0.758
Synth 4.266
Natural Product Likeliness 2.223
NR-PPAR-gamma 0.706
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.984
Pgp-sub 0.004
HIA 0.006
CACO-2 -4.817
Distribution
MDCK 0.0000193
BBB 0.247
PPB 0.981846
VDSS 2.309
Metabolism
FU 0.0128256
CYP1A2-inh 0.325
CYP1A2-sub 0.902
CYP2c19-inh 0.454
CYP2c19-sub 0.831
CYP2c9-inh 0.568
CYP2c9-sub 0.925
CYP2d6-inh 0.107
CYP2d6-sub 0.829
CYP3a4-inh 0.407
CYP3a4-sub 0.532
Excretion
CL 8.998
T12 0.024
Toxicity
hERG 0.046
Ames 0.023
ROA 0.787
SkinSen 0.9
Carcinogencity 0.067
EI 0.057
Respiratory 0.965
NR-Aromatase 0.583
Antiviral Prediction
Antiviral No
Prediction 0.639151
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