Chemoinformaics analysis of 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 -2.347 nHRing 0
Solubility: LogP 2.328 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 0.592
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.049
Pgp-sub 0.001
HIA 0.017
CACO-2 -4.73
MDCK 0.0000185
BBB 0.102
PPB 0.898372
VDSS 0.296
FU 0.0805338
CYP1A2-inh 0.03
CYP1A2-sub 0.749
CYP2c19-inh 0.016
CYP2c19-sub 0.541
CYP2c9-inh 0.023
CYP2c9-sub 0.967
CYP2d6-inh 0.004
CYP2d6-sub 0.353
CYP3a4-inh 0.008
CYP3a4-sub 0.08
CL 10.25
T12 0.849
hERG 0.006
Ames 0.02
ROA 0.063
SkinSen 0.076
Carcinogencity 0.283
EI 0.814
Respiratory 0.064
NR-Aromatase 0.007
Antiviral Yes
Prediction 0.60222