Chemoinformaics analysis of (-)-9,10-Dihydrojasmonic acid


Molecular Weight 212.289 nRot 6
Heavy Atom Molecular Weight 192.129 nRig 7
Exact Molecular Weight 212.141 nRing 1
Solubility: LogS -2.166 nHRing 0
Solubility: LogP 2.409 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 2 APOL 35.7819
nHD 1 BPOL 21.8001
QED 0.688
Synth 3.083
Natural Product Likeliness 1.7
NR-PPAR-gamma 0.673
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.044
Pgp-sub 0.001
HIA 0.016
CACO-2 -4.805
MDCK 0.0000163
BBB 0.085
PPB 0.915462
VDSS 0.338
FU 0.0774192
CYP1A2-inh 0.031
CYP1A2-sub 0.688
CYP2c19-inh 0.019
CYP2c19-sub 0.677
CYP2c9-inh 0.047
CYP2c9-sub 0.968
CYP2d6-inh 0.004
CYP2d6-sub 0.284
CYP3a4-inh 0.012
CYP3a4-sub 0.094
CL 9.834
T12 0.882
hERG 0.007
Ames 0.021
ROA 0.075
SkinSen 0.087
Carcinogencity 0.414
EI 0.88
Respiratory 0.098
NR-Aromatase 0.017
Antiviral Yes
Prediction 0.60222