Chemoinformaics analysis of Jasmine lactone


Molecular Weight 168.236 nRot 3
Heavy Atom Molecular Weight 152.108 nRig 6
Exact Molecular Weight 168.115 nRing 1
Solubility: LogS -7.014 nHRing 1
Solubility: LogP 8.115 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 1
No. of Carbon atom 10 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 28.9727
nHD 0 BPOL 18.6553
QED 0.374
Synth 1.517
Natural Product Likeliness 0.074
NR-PPAR-gamma 0.167
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.077
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.752
MDCK 0.00000844
BBB 0.168
PPB 0.985597
VDSS 2.703
FU 0.00734196
CYP1A2-inh 0.384
CYP1A2-sub 0.191
CYP2c19-inh 0.528
CYP2c19-sub 0.059
CYP2c9-inh 0.147
CYP2c9-sub 0.857
CYP2d6-inh 0.232
CYP2d6-sub 0.049
CYP3a4-inh 0.276
CYP3a4-sub 0.118
CL 5.286
T12 0.092
hERG 0.255
Ames 0.008
ROA 0.025
SkinSen 0.958
Carcinogencity 0.042
EI 0.985
Respiratory 0.196
NR-Aromatase 0.049
Antiviral No
Prediction 0.939671