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

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Chemoinformaics analysis of jatropholone B


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 -5.869 nHRing 0
Solubility: LogP 5.307 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 0.583
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.971
Pgp-sub 0.002
HIA 0.006
CACO-2 -4.795
Distribution
MDCK 0.0000179
BBB 0.147
PPB 0.991631
VDSS 2.974
Metabolism
FU 0.0126257
CYP1A2-inh 0.319
CYP1A2-sub 0.921
CYP2c19-inh 0.47
CYP2c19-sub 0.845
CYP2c9-inh 0.586
CYP2c9-sub 0.937
CYP2d6-inh 0.097
CYP2d6-sub 0.84
CYP3a4-inh 0.365
CYP3a4-sub 0.599
Excretion
CL 5.888
T12 0.033
Toxicity
hERG 0.033
Ames 0.019
ROA 0.636
SkinSen 0.805
Carcinogencity 0.022
EI 0.108
Respiratory 0.952
NR-Aromatase 0.734
Antiviral Prediction
Antiviral No
Prediction 0.639151
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