Chemoinformaics analysis of 4-(Rhamnosyloxy)phenylacetonitrile


Molecular Weight 279.292 nRot 3
Heavy Atom Molecular Weight 262.156 nRig 13
Exact Molecular Weight 279.111 nRing 2
Solubility: LogS -2.426 nHRing 1
Solubility: LogP 0.459 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 20 No. of Aromatic Carbocycles 1
nHetero 6 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 5 No. of Arom Bond 6
nHA 6 APOL 39.8255
nHD 3 BPOL 21.0965
QED 0.717
Synth 3.507
Natural Product Likeliness 1.243
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0.322
HIA 0.8
CACO-2 -5.244
MDCK 0.0000309
BBB 0.143
PPB 0.587805
VDSS 0.846
FU 0.371925
CYP1A2-inh 0.153
CYP1A2-sub 0.089
CYP2c19-inh 0.031
CYP2c19-sub 0.132
CYP2c9-inh 0.01
CYP2c9-sub 0.807
CYP2d6-inh 0.012
CYP2d6-sub 0.176
CYP3a4-inh 0.01
CYP3a4-sub 0.11
CL 3.216
T12 0.708
hERG 0.025
Ames 0.218
ROA 0.245
SkinSen 0.23
Carcinogencity 0.832
EI 0.458
Respiratory 0.934
NR-Aromatase 0.024
Antiviral Yes
Prediction 0.838894