Chemoinformaics analysis of MANDELONITRILE-GLUCOSIDE


Molecular Weight 295.291 nRot 4
Heavy Atom Molecular Weight 278.155 nRig 13
Exact Molecular Weight 295.106 nRing 2
Solubility: LogS -1.237 nHRing 1
Solubility: LogP -0.528 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 21 No. of Aromatic Carbocycles 1
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 17 No. of Saturated Hetero Cycles 1
No. of Carbon atom 14 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 6 No. of Arom Bond 6
nHA 7 APOL 40.6275
nHD 4 BPOL 21.0965
QED 0.565
Synth 3.796
Natural Product Likeliness 1.334
NR-PPAR-gamma 0.011
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.009
HIA 0.863
CACO-2 -5.306
MDCK 0.00032456
BBB 0.473
PPB 0.15041
VDSS 0.547
FU 0.761505
CYP1A2-inh 0.012
CYP1A2-sub 0.05
CYP2c19-inh 0.013
CYP2c19-sub 0.075
CYP2c9-inh 0.001
CYP2c9-sub 0.189
CYP2d6-inh 0.002
CYP2d6-sub 0.114
CYP3a4-inh 0.003
CYP3a4-sub 0.067
CL 1.63
T12 0.722
hERG 0.006
Ames 0.631
ROA 0.321
SkinSen 0.173
Carcinogencity 0.1
EI 0.016
Respiratory 0.973
NR-Aromatase 0.016
Antiviral Yes
Prediction 0.84122