Chemoinformaics analysis of LINALOOL-6-O-BETA-D-APIOFURANOSYL-BETA-D-GLUCOSIDE


Molecular Weight 588.779 nRot 20
Heavy Atom Molecular Weight 532.331 nRig 13
Exact Molecular Weight 588.387 nRing 2
Solubility: LogS -3.236 nHRing 2
Solubility: LogP 4.445 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 97 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 41 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 56 No. of Saturated Hetero Cycles 2
No. of Carbon atom 31 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 97.1304
nHD 6 BPOL 63.1236
QED 0.092
Synth 4.929
Natural Product Likeliness 2.291
NR-PPAR-gamma 0.163
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.956
Pgp-sub 0.014
HIA 0.943
CACO-2 -5.34
MDCK 0.0000251
BBB 0.076
PPB 0.982247
VDSS 0.848
FU 0.0601851
CYP1A2-inh 0.003
CYP1A2-sub 0.21
CYP2c19-inh 0.012
CYP2c19-sub 0.441
CYP2c9-inh 0.018
CYP2c9-sub 0.474
CYP2d6-inh 0.003
CYP2d6-sub 0.04
CYP3a4-inh 0.317
CYP3a4-sub 0.043
CL 1.3
T12 0.078
hERG 0.018
Ames 0.192
ROA 0.03
SkinSen 0.233
Carcinogencity 0.041
EI 0.008
Respiratory 0.04
NR-Aromatase 0.889
Antiviral No
Prediction 0.544155