Chemoinformaics analysis of (Z)-Methyl jasmonate


Molecular Weight 210.273 nRot 4
Heavy Atom Molecular Weight 192.129 nRig 0
Exact Molecular Weight 210.126 nRing 1
Solubility: LogS -7.246 nHRing 0
Solubility: LogP 11.028 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 33 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 18 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 3 APOL 34.4483
nHD 0 BPOL 21.5297
QED 0.161
Synth 1.718
Natural Product Likeliness 0.454
NR-PPAR-gamma 0.2
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.829
HIA 0.004
CACO-2 -5.097
MDCK 0.00000675
BBB 0.006
PPB 0.985117
VDSS 3.194
FU 0.0107005
CYP1A2-inh 0.051
CYP1A2-sub 0.148
CYP2c19-inh 0.126
CYP2c19-sub 0.051
CYP2c9-inh 0.032
CYP2c9-sub 0.975
CYP2d6-inh 0.105
CYP2d6-sub 0.021
CYP3a4-inh 0.159
CYP3a4-sub 0.017
CL 5.146
T12 0.02
hERG 0.553
Ames 0.004
ROA 0.009
SkinSen 0.968
Carcinogencity 0.017
EI 0.926
Respiratory 0.303
NR-Aromatase 0.099
Antiviral No
Prediction 0.571561