Chemoinformaics analysis of Bisdemalonylsalviadelphin


Molecular Weight 789.672 nRot 10
Heavy Atom Molecular Weight 752.376 nRig 37
Exact Molecular Weight 789.187 nRing 6
Solubility: LogS -3.406 nHRing 3
Solubility: LogP 0.424 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 4
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 93 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 56 No. of Aromatic Carbocycles 3
nHetero 20 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 37 No. of Saturated Hetero Cycles 2
No. of Carbon atom 36 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 22
No. of Oxygen atom 20 No. of Arom Bond 23
nHA 19 APOL 100.831
nHD 13 BPOL 48.4027
QED 0.041
Synth 5.342
Natural Product Likeliness 1.573
NR-PPAR-gamma 0.939
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.981
HIA 0.857
CACO-2 -6.755
MDCK 0.000019
BBB 0.086
PPB 0.896557
VDSS 0.673
FU 0.172342
CYP1A2-inh 0.064
CYP1A2-sub 0.008
CYP2c19-inh 0.011
CYP2c19-sub 0.043
CYP2c9-inh 0.002
CYP2c9-sub 0.077
CYP2d6-inh 0.003
CYP2d6-sub 0.157
CYP3a4-inh 0.011
CYP3a4-sub 0.001
CL 3.172
T12 0.876
hERG 0.113
Ames 0.586
ROA 0.023
SkinSen 0.943
Carcinogencity 0.089
EI 0.031
Respiratory 0.008
NR-Aromatase 0.758
Antiviral Yes
Prediction 0.785789