Chemoinformaics analysis of BENZYL-BETA-PRIMEVEROSIDE


Molecular Weight 402.396 nRot 6
Heavy Atom Molecular Weight 376.188 nRig 18
Exact Molecular Weight 402.153 nRing 3
Solubility: LogS -0.648 nHRing 2
Solubility: LogP -1.61 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 54 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 28 No. of Aromatic Carbocycles 1
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 2
No. of Carbon atom 18 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 10 No. of Arom Bond 6
nHA 10 APOL 55.4166
nHD 6 BPOL 33.0274
QED 0.3
Synth 4.077
Natural Product Likeliness 1.589
NR-PPAR-gamma 0.018
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.028
Pgp-sub 0.436
HIA 0.977
CACO-2 -5.475
MDCK 0.000154875
BBB 0.425
PPB 0.205008
VDSS 0.328
FU 0.580543
CYP1A2-inh 0.002
CYP1A2-sub 0.028
CYP2c19-inh 0.01
CYP2c19-sub 0.058
CYP2c9-inh 0.001
CYP2c9-sub 0.079
CYP2d6-inh 0.003
CYP2d6-sub 0.138
CYP3a4-inh 0.003
CYP3a4-sub 0.012
CL 1.222
T12 0.348
hERG 0.112
Ames 0.295
ROA 0.086
SkinSen 0.027
Carcinogencity 0.046
EI 0.013
Respiratory 0.015
NR-Aromatase 0.022
Antiviral No
Prediction 0.515542