Chemoinformaics analysis of Loquatifolin A


Molecular Weight 418.53 nRot 3
Heavy Atom Molecular Weight 384.258 nRig 26
Exact Molecular Weight 418.236 nRing 5
Solubility: LogS -4.246 nHRing 1
Solubility: LogP 2.616 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 64 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 30 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 24 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 5 APOL 67.563
nHD 3 BPOL 37.581
QED 0.589
Synth 4.907
Natural Product Likeliness 2.407
NR-PPAR-gamma 0.922
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.023
Pgp-sub 0.025
HIA 0.642
CACO-2 -5.819
MDCK 0.00000709
BBB 0.624
PPB 0.964842
VDSS 0.889
FU 0.0384758
CYP1A2-inh 0.014
CYP1A2-sub 0.525
CYP2c19-inh 0.011
CYP2c19-sub 0.139
CYP2c9-inh 0.076
CYP2c9-sub 0.92
CYP2d6-inh 0.01
CYP2d6-sub 0.216
CYP3a4-inh 0.051
CYP3a4-sub 0.057
CL 17.611
T12 0.573
hERG 0.035
Ames 0.016
ROA 0.969
SkinSen 0.086
Carcinogencity 0.321
EI 0.009
Respiratory 0.901
NR-Aromatase 0.105
Antiviral Yes
Prediction 0.753968