Chemoinformaics analysis of Hydroxy-gamma-Sanshool


Molecular Weight 289.419 nRot 9
Heavy Atom Molecular Weight 262.203 nRig 6
Exact Molecular Weight 289.204 nRing 0
Solubility: LogS -2.51 nHRing 0
Solubility: LogP 1.324 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 48 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 27 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 50.7674
nHD 2 BPOL 28.5246
QED 0.639
Synth 3.428
Natural Product Likeliness 1.104
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.007
Pgp-sub 0.001
HIA 0.008
CACO-2 -4.283
MDCK 0.0000227
BBB 0.807
PPB 0.845948
VDSS 1.176
FU 0.108719
CYP1A2-inh 0.101
CYP1A2-sub 0.155
CYP2c19-inh 0.337
CYP2c19-sub 0.406
CYP2c9-inh 0.298
CYP2c9-sub 0.9
CYP2d6-inh 0.588
CYP2d6-sub 0.8
CYP3a4-inh 0.583
CYP3a4-sub 0.166
CL 7.416
T12 0.753
hERG 0.441
Ames 0.166
ROA 0.662
SkinSen 0.969
Carcinogencity 0.593
EI 0.164
Respiratory 0.965
NR-Aromatase 0.006
Antiviral Yes
Prediction 0.733513