Chemoinformaics analysis of GENIPIN-1-BETA-D-GENTIOBIOSIDE


Molecular Weight 550.51 nRot 8
Heavy Atom Molecular Weight 516.238 nRig 23
Exact Molecular Weight 550.19 nRing 4
Solubility: LogS -0.187 nHRing 3
Solubility: LogP -2.244 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 72 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 38 No. of Aromatic Carbocycles 0
nHetero 15 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 2
No. of Carbon atom 23 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 15 No. of Arom Bond 0
nHA 15 APOL 73.111
nHD 8 BPOL 45.393
QED 0.105
Synth 5.151
Natural Product Likeliness 2.245
NR-PPAR-gamma 0.006
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.804
HIA 0.983
CACO-2 -5.975
MDCK 0.000278017
BBB 0.442
PPB 0.227617
VDSS 0.277
FU 0.529967
CYP1A2-inh 0.001
CYP1A2-sub 0.02
CYP2c19-inh 0.005
CYP2c19-sub 0.068
CYP2c9-inh 0
CYP2c9-sub 0.038
CYP2d6-inh 0.002
CYP2d6-sub 0.083
CYP3a4-inh 0.006
CYP3a4-sub 0.014
CL 1.19
T12 0.471
hERG 0.015
Ames 0.195
ROA 0.133
SkinSen 0.011
Carcinogencity 0.864
EI 0.008
Respiratory 0.069
NR-Aromatase 0.007
Antiviral Yes
Prediction 0.769027