Chemoinformaics analysis of 29-deacetylsendanin


Molecular Weight 574.623 nRot 3
Heavy Atom Molecular Weight 536.319 nRig 34
Exact Molecular Weight 574.241 nRing 7
Solubility: LogS -3.492 nHRing 3
Solubility: LogP 1.208 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 79 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 41 No. of Aromatic Carbocycles 0
nHetero 11 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 4
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 2
No. of Carbon atom 30 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 11 No. of Arom Bond 5
nHA 11 APOL 84.2601
nHD 3 BPOL 49.4059
QED 0.354
Synth 7.047
Natural Product Likeliness 3.382
NR-PPAR-gamma 0.929
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.682
Pgp-sub 0.996
HIA 0.609
CACO-2 -5.322
MDCK 0.0000775
BBB 0.718
PPB 0.348513
VDSS 1.274
FU 0.522486
CYP1A2-inh 0.001
CYP1A2-sub 0.052
CYP2c19-inh 0.002
CYP2c19-sub 0.201
CYP2c9-inh 0.012
CYP2c9-sub 0.027
CYP2d6-inh 0.019
CYP2d6-sub 0.115
CYP3a4-inh 0.073
CYP3a4-sub 0.384
CL 4.469
T12 0.068
hERG 0.067
Ames 0.039
ROA 0.987
SkinSen 0.044
Carcinogencity 0.054
EI 0.028
Respiratory 0.985
NR-Aromatase 0.102
Antiviral Yes
Prediction 0.80618