Chemoinformaics analysis of (+)-Methyl pachybioside


Molecular Weight 336.381 nRot 5
Heavy Atom Molecular Weight 308.157 nRig 12
Exact Molecular Weight 336.178 nRing 2
Solubility: LogS -0.327 nHRing 2
Solubility: LogP -0.445 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 51 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 2
No. of Carbon atom 15 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 8 APOL 50.1362
nHD 2 BPOL 38.5058
QED 0.703
Synth 4.416
Natural Product Likeliness 2.673
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.049
Pgp-sub 0.785
HIA 0.076
CACO-2 -5.079
MDCK 0.0000932
BBB 0.193
PPB 0.136577
VDSS 0.517
FU 0.695037
CYP1A2-inh 0.001
CYP1A2-sub 0.663
CYP2c19-inh 0.005
CYP2c19-sub 0.809
CYP2c9-inh 0.001
CYP2c9-sub 0.029
CYP2d6-inh 0.002
CYP2d6-sub 0.19
CYP3a4-inh 0.01
CYP3a4-sub 0.357
CL 5.573
T12 0.249
hERG 0.032
Ames 0.705
ROA 0.066
SkinSen 0.05
Carcinogencity 0.233
EI 0.01
Respiratory 0.028
NR-Aromatase 0.012
Antiviral Yes
Prediction 0.800301