Chemoinformaics analysis of EURYCOMANOL-2-O-BETA-D-GLUCOPYRANOSIDE


Molecular Weight 572.56 nRot 3
Heavy Atom Molecular Weight 536.272 nRig 31
Exact Molecular Weight 572.211 nRing 6
Solubility: LogS -1.809 nHRing 3
Solubility: LogP -1.196 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 76 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 40 No. of Aromatic Carbocycles 0
nHetero 14 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 36 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 0
No. of Oxygen atom 14 No. of Arom Bond 0
nHA 14 APOL 78.6525
nHD 9 BPOL 43.9275
QED 0.115
Synth 7.136
Natural Product Likeliness 3.551
NR-PPAR-gamma 0.185
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.987
HIA 0.982
CACO-2 -6.435
MDCK 0.000231089
BBB 0.085
PPB 0.319808
VDSS 0.402
FU 0.607188
CYP1A2-inh 0
CYP1A2-sub 0.088
CYP2c19-inh 0.002
CYP2c19-sub 0.09
CYP2c9-inh 0
CYP2c9-sub 0.048
CYP2d6-inh 0
CYP2d6-sub 0.098
CYP3a4-inh 0.013
CYP3a4-sub 0.016
CL 1.064
T12 0.04
hERG 0.006
Ames 0.618
ROA 0.67
SkinSen 0.012
Carcinogencity 0.029
EI 0.003
Respiratory 0.927
NR-Aromatase 0.663
Antiviral Yes
Prediction 0.782345