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

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Chemoinformaics analysis of (+)-7-Isojasmonic-Acid


Physiochemical Properties
Molecular Weight 959.799 nRot 24
Heavy Atom Molecular Weight 907.383 nRig 32
Exact Molecular Weight 959.23 nRing 4
Solubility: LogS -2.027 nHRing 3
Solubility: LogP -1.444 No. of Aliphatic Rings 2
Acid Count 4 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 114 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 62 No. of Aromatic Carbocycles 0
nHetero 29 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 1
No. of Carbon atom 33 No. of Saturated Rings 2
No. of Nitrogen atom 7 No. of Arom Atom 9
No. of Oxygen atom 18 No. of Arom Bond 10
nHA 20 APOL 125.709
nHD 9 BPOL 98.6028
Medicinal Chemistry Properties
QED 0.044
Synth 6.643
Natural Product Likeliness 0.565
NR-PPAR-gamma 0.01
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.883
HIA 0.977
CACO-2 -6.524
Distribution
MDCK 0.00000295
BBB 0.642
PPB 0.295066
VDSS 0.335
Metabolism
FU 0.569944
CYP1A2-inh 0
CYP1A2-sub 0.071
CYP2c19-inh 0.034
CYP2c19-sub 0.023
CYP2c9-inh 0.003
CYP2c9-sub 0.816
CYP2d6-inh 0.024
CYP2d6-sub 0.036
CYP3a4-inh 0.012
CYP3a4-sub 0.015
Excretion
CL 1.776
T12 0.952
Toxicity
hERG 0.012
Ames 0.022
ROA 0.167
SkinSen 0.076
Carcinogencity 0.071
EI 0.004
Respiratory 0.704
NR-Aromatase 0.001
Antiviral Prediction
Antiviral Yes
Prediction 0.608952
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