Chemoinformaics analysis of ISOLIMOCITROL-3-BETA-D-GLUCOSIDE


Molecular Weight 538.458 nRot 7
Heavy Atom Molecular Weight 512.25 nRig 24
Exact Molecular Weight 538.132 nRing 4
Solubility: LogS -3.474 nHRing 2
Solubility: LogP -0.148 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 64 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 38 No. of Aromatic Carbocycles 2
nHetero 14 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 1
No. of Carbon atom 24 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 14 No. of Arom Bond 17
nHA 14 APOL 68.6446
nHD 7 BPOL 37.3674
QED 0.207
Synth 4.187
Natural Product Likeliness 1.998
NR-PPAR-gamma 0.896
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.766
Pgp-sub 0.976
HIA 0.67
CACO-2 -6.04
MDCK 0.0000267
BBB 0.039
PPB 0.729271
VDSS 1.03
FU 0.305936
CYP1A2-inh 0.024
CYP1A2-sub 0.84
CYP2c19-inh 0.007
CYP2c19-sub 0.122
CYP2c9-inh 0.006
CYP2c9-sub 0.319
CYP2d6-inh 0.006
CYP2d6-sub 0.184
CYP3a4-inh 0.073
CYP3a4-sub 0.024
CL 3.418
T12 0.781
hERG 0.049
Ames 0.736
ROA 0.13
SkinSen 0.045
Carcinogencity 0.032
EI 0.012
Respiratory 0.018
NR-Aromatase 0.82
Antiviral Yes
Prediction 0.851605