Chemoinformaics analysis of 9-Hydroxyjasmesoside


Molecular Weight 590.619 nRot 11
Heavy Atom Molecular Weight 548.283 nRig 20
Exact Molecular Weight 590.257 nRing 3
Solubility: LogS -1.311 nHRing 2
Solubility: LogP -0.146 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 83 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 41 No. of Aromatic Carbocycles 0
nHetero 14 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 1
No. of Carbon atom 27 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 14 No. of Arom Bond 0
nHA 14 APOL 84.3233
nHD 7 BPOL 52.5507
QED 0.102
Synth 5.475
Natural Product Likeliness 2.343
NR-PPAR-gamma 0.003
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.999
HIA 0.964
CACO-2 -5.984
MDCK 0.000281017
BBB 0.228
PPB 0.302417
VDSS 0.313
FU 0.273145
CYP1A2-inh 0.01
CYP1A2-sub 0.064
CYP2c19-inh 0.006
CYP2c19-sub 0.166
CYP2c9-inh 0.001
CYP2c9-sub 0.022
CYP2d6-inh 0.003
CYP2d6-sub 0.048
CYP3a4-inh 0.012
CYP3a4-sub 0.153
CL 1.633
T12 0.862
hERG 0.025
Ames 0.436
ROA 0.11
SkinSen 0.159
Carcinogencity 0.868
EI 0.012
Respiratory 0.932
NR-Aromatase 0.03
Antiviral Yes
Prediction 0.679215