Chemoinformaics analysis of Jusmicranthin ethyl ether


Molecular Weight 392.363 nRot 3
Heavy Atom Molecular Weight 376.235 nRig 30
Exact Molecular Weight 392.09 nRing 6
Solubility: LogS -5.864 nHRing 3
Solubility: LogP 4.163 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 45 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 29 No. of Aromatic Carbocycles 3
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 7 No. of Arom Bond 17
nHA 7 APOL 53.0227
nHD 0 BPOL 27.3353
QED 0.62
Synth 3.355
Natural Product Likeliness 1.029
NR-PPAR-gamma 0.019
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.725
Pgp-sub 0
HIA 0.001
CACO-2 -4.824
MDCK 0.0000653
BBB 0.039
PPB 0.970611
VDSS 0.568
FU 0.00841325
CYP1A2-inh 0.909
CYP1A2-sub 0.169
CYP2c19-inh 0.967
CYP2c19-sub 0.08
CYP2c9-inh 0.882
CYP2c9-sub 0.916
CYP2d6-inh 0.904
CYP2d6-sub 0.897
CYP3a4-inh 0.837
CYP3a4-sub 0.097
CL 11.309
T12 0.101
hERG 0.026
Ames 0.827
ROA 0.011
SkinSen 0.485
Carcinogencity 0.969
EI 0.112
Respiratory 0.422
NR-Aromatase 0.353
Antiviral Yes
Prediction 0.741198