Chemoinformaics analysis of OSTHENOL-7-O-BETA-GENTIOBIOSIDE


Molecular Weight 554.545 nRot 8
Heavy Atom Molecular Weight 520.273 nRig 25
Exact Molecular Weight 554.2 nRing 4
Solubility: LogS -2.122 nHRing 3
Solubility: LogP -0.316 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 73 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 39 No. of Aromatic Carbocycles 1
nHetero 13 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 2
No. of Carbon atom 26 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 13 No. of Arom Bond 11
nHA 13 APOL 76.517
nHD 7 BPOL 43.657
QED 0.144
Synth 4.708
Natural Product Likeliness 1.909
NR-PPAR-gamma 0.139
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.99
HIA 0.974
CACO-2 -6.169
MDCK 0.000171937
BBB 0.416
PPB 0.580273
VDSS 0.49
FU 0.216262
CYP1A2-inh 0.006
CYP1A2-sub 0.036
CYP2c19-inh 0.007
CYP2c19-sub 0.084
CYP2c9-inh 0
CYP2c9-sub 0.151
CYP2d6-inh 0.005
CYP2d6-sub 0.139
CYP3a4-inh 0.007
CYP3a4-sub 0.008
CL 1.403
T12 0.211
hERG 0.011
Ames 0.297
ROA 0.14
SkinSen 0.025
Carcinogencity 0.619
EI 0.005
Respiratory 0.015
NR-Aromatase 0.879
Antiviral Yes
Prediction 0.891268