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


Molecular Weight 462.536 nRot 9
Heavy Atom Molecular Weight 424.232 nRig 14
Exact Molecular Weight 462.246 nRing 2
Solubility: LogS -2.185 nHRing 2
Solubility: LogP 0.655 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 70 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 32 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 2
No. of Carbon atom 22 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 70.0981
nHD 6 BPOL 45.0659
QED 0.243
Synth 4.637
Natural Product Likeliness 2.255
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.863
Pgp-sub 0.805
HIA 0.96
CACO-2 -5.345
MDCK 0.000168865
BBB 0.22
PPB 0.59983
VDSS 0.472
FU 0.246522
CYP1A2-inh 0.002
CYP1A2-sub 0.048
CYP2c19-inh 0.006
CYP2c19-sub 0.128
CYP2c9-inh 0
CYP2c9-sub 0.206
CYP2d6-inh 0.003
CYP2d6-sub 0.103
CYP3a4-inh 0.006
CYP3a4-sub 0.014
CL 1.284
T12 0.235
hERG 0.015
Ames 0.258
ROA 0.047
SkinSen 0.028
Carcinogencity 0.115
EI 0.008
Respiratory 0.021
NR-Aromatase 0.013
Antiviral Yes
Prediction 0.84653