Chemoinformaics analysis of  Nerol-6-O-Alpha-L-Arabinofuranosyl-Beta-D-Glucopyranoside


Molecular Weight 448.509 nRot 10
Heavy Atom Molecular Weight 412.221 nRig 13
Exact Molecular Weight 448.231 nRing 2
Solubility: LogS -1.851 nHRing 2
Solubility: LogP 0.06 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 67 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 2
No. of Carbon atom 21 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 10 No. of Arom Bond 0
nHA 10 APOL 67.0946
nHD 6 BPOL 43.0595
QED 0.228
Synth 4.523
Natural Product Likeliness 2.181
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.659
Pgp-sub 0.688
HIA 0.961
CACO-2 -5.303
MDCK 0.000267938
BBB 0.256
PPB 0.550894
VDSS 0.484
FU 0.288569
CYP1A2-inh 0.002
CYP1A2-sub 0.038
CYP2c19-inh 0.005
CYP2c19-sub 0.088
CYP2c9-inh 0
CYP2c9-sub 0.149
CYP2d6-inh 0.003
CYP2d6-sub 0.095
CYP3a4-inh 0.007
CYP3a4-sub 0.014
CL 1.285
T12 0.316
hERG 0.015
Ames 0.232
ROA 0.055
SkinSen 0.036
Carcinogencity 0.145
EI 0.01
Respiratory 0.013
NR-Aromatase 0.032
Antiviral Yes
Prediction 0.881587