Chemoinformaics analysis of 7-Deoxygelsemide or 9- Deoxygelsemide


Molecular Weight 196.202 nRot 0
Heavy Atom Molecular Weight 184.106 nRig 14
Exact Molecular Weight 196.074 nRing 3
Solubility: LogS -1.26 nHRing 2
Solubility: LogP 0.452 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 26 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 1
No. of Carbon atom 10 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 27.9095
nHD 1 BPOL 16.3785
QED 0.557
Synth 4.931
Natural Product Likeliness 2.916
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.393
CACO-2 -4.733
MDCK 0.0000374
BBB 0.981
PPB 0.235052
VDSS 0.916
FU 0.694346
CYP1A2-inh 0.281
CYP1A2-sub 0.505
CYP2c19-inh 0.034
CYP2c19-sub 0.635
CYP2c9-inh 0.019
CYP2c9-sub 0.154
CYP2d6-inh 0.009
CYP2d6-sub 0.234
CYP3a4-inh 0.07
CYP3a4-sub 0.319
CL 9.011
T12 0.606
hERG 0.024
Ames 0.298
ROA 0.691
SkinSen 0.101
Carcinogencity 0.932
EI 0.038
Respiratory 0.923
NR-Aromatase 0.002
Antiviral No
Prediction 0.891635