Chemoinformaics analysis of BETA-EUDESMOL ACETATE


Molecular Weight 264.409 nRot 2
Heavy Atom Molecular Weight 236.185 nRig 13
Exact Molecular Weight 264.209 nRing 2
Solubility: LogS -4.144 nHRing 0
Solubility: LogP 4.66 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 47 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 48.6642
nHD 0 BPOL 30.6938
QED 0.542
Synth 3.963
Natural Product Likeliness 2.417
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.086
Pgp-sub 0
HIA 0.005
CACO-2 -4.614
MDCK 0.0000181
BBB 0.955
PPB 0.868742
VDSS 1.332
FU 0.15774
CYP1A2-inh 0.155
CYP1A2-sub 0.247
CYP2c19-inh 0.198
CYP2c19-sub 0.844
CYP2c9-inh 0.292
CYP2c9-sub 0.319
CYP2d6-inh 0.024
CYP2d6-sub 0.351
CYP3a4-inh 0.209
CYP3a4-sub 0.301
CL 4.637
T12 0.16
hERG 0.013
Ames 0.008
ROA 0.019
SkinSen 0.127
Carcinogencity 0.143
EI 0.35
Respiratory 0.943
NR-Aromatase 0.011
Antiviral Yes
Prediction 0.770255