Chemoinformaics analysis of (R)-LINALYL-6-O-ALPHA-L-ARABINOPYRANOSYL-BETA-D-GLUCOPYRANOSIDE


Molecular Weight 448.509 nRot 9
Heavy Atom Molecular Weight 412.221 nRig 14
Exact Molecular Weight 448.231 nRing 2
Solubility: LogS -1.479 nHRing 2
Solubility: LogP -0.162 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 0.241
Synth 4.863
Natural Product Likeliness 2.354
NR-PPAR-gamma 0.026
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.609
Pgp-sub 0.841
HIA 0.966
CACO-2 -5.512
MDCK 0.000177339
BBB 0.319
PPB 0.480138
VDSS 0.358
FU 0.35882
CYP1A2-inh 0.001
CYP1A2-sub 0.1
CYP2c19-inh 0.006
CYP2c19-sub 0.429
CYP2c9-inh 0
CYP2c9-sub 0.153
CYP2d6-inh 0.002
CYP2d6-sub 0.111
CYP3a4-inh 0.018
CYP3a4-sub 0.018
CL 1.218
T12 0.254
hERG 0.009
Ames 0.23
ROA 0.077
SkinSen 0.029
Carcinogencity 0.039
EI 0.011
Respiratory 0.036
NR-Aromatase 0.045
Antiviral Yes
Prediction 0.871134