Chemoinformaics analysis of LIMONOATE-A-RING-LACTONE


Molecular Weight 488.533 nRot 3
Heavy Atom Molecular Weight 456.277 nRig 31
Exact Molecular Weight 488.205 nRing 6
Solubility: LogS -4.155 nHRing 4
Solubility: LogP 1.831 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 67 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 35 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 3
No. of Carbon atom 26 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 9 No. of Arom Bond 5
nHA 8 APOL 71.9754
nHD 2 BPOL 41.6506
QED 0.486
Synth 6.22
Natural Product Likeliness 3.166
NR-PPAR-gamma 0.915
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.03
Pgp-sub 0.04
HIA 0.335
CACO-2 -5.506
MDCK 0.0000594
BBB 0.978
PPB 0.73955
VDSS 0.502
FU 0.285747
CYP1A2-inh 0.002
CYP1A2-sub 0.262
CYP2c19-inh 0.012
CYP2c19-sub 0.694
CYP2c9-inh 0.016
CYP2c9-sub 0.062
CYP2d6-inh 0.022
CYP2d6-sub 0.133
CYP3a4-inh 0.058
CYP3a4-sub 0.176
CL 12.112
T12 0.306
hERG 0.003
Ames 0.046
ROA 0.988
SkinSen 0.014
Carcinogencity 0.897
EI 0.155
Respiratory 0.981
NR-Aromatase 0.522
Antiviral Yes
Prediction 0.81665