Chemoinformaics analysis of Schizonepetoside B


Molecular Weight 330.377 nRot 2
Heavy Atom Molecular Weight 304.169 nRig 18
Exact Molecular Weight 330.168 nRing 3
Solubility: LogS -0.996 nHRing 2
Solubility: LogP -0.252 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 49 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 2
No. of Carbon atom 16 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 7 APOL 49.6706
nHD 3 BPOL 32.1594
QED 0.633
Synth 4.613
Natural Product Likeliness 2.682
NR-PPAR-gamma 0.024
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.065
HIA 0.711
CACO-2 -4.999
MDCK 0.000233392
BBB 0.259
PPB 0.203231
VDSS 0.626
FU 0.638427
CYP1A2-inh 0.004
CYP1A2-sub 0.295
CYP2c19-inh 0.009
CYP2c19-sub 0.449
CYP2c9-inh 0.002
CYP2c9-sub 0.119
CYP2d6-inh 0.002
CYP2d6-sub 0.182
CYP3a4-inh 0.007
CYP3a4-sub 0.114
CL 3.953
T12 0.39
hERG 0.017
Ames 0.349
ROA 0.84
SkinSen 0.06
Carcinogencity 0.272
EI 0.01
Respiratory 0.046
NR-Aromatase 0.037
Antiviral Yes
Prediction 0.862336