Chemoinformaics analysis of 19,20-(E)-VALLESAMINE


Molecular Weight 340.423 nRot 2
Heavy Atom Molecular Weight 316.231 nRig 22
Exact Molecular Weight 340.179 nRing 5
Solubility: LogS -2.672 nHRing 4
Solubility: LogP 2.844 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 49 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 25 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 20 No. of Saturated Rings 1
No. of Nitrogen atom 2 No. of Arom Atom 9
No. of Oxygen atom 3 No. of Arom Bond 10
nHA 4 APOL 54.009
nHD 2 BPOL 28.961
QED 0.651
Synth 4.703
Natural Product Likeliness 1.738
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.011
Pgp-sub 0.176
HIA 0.051
CACO-2 -4.935
MDCK 0.0000165
BBB 0.983
PPB 0.830649
VDSS 1.395
FU 0.246948
CYP1A2-inh 0.597
CYP1A2-sub 0.629
CYP2c19-inh 0.54
CYP2c19-sub 0.802
CYP2c9-inh 0.043
CYP2c9-sub 0.58
CYP2d6-inh 0.946
CYP2d6-sub 0.877
CYP3a4-inh 0.653
CYP3a4-sub 0.786
CL 9.871
T12 0.238
hERG 0.041
Ames 0.179
ROA 0.967
SkinSen 0.05
Carcinogencity 0.892
EI 0.011
Respiratory 0.975
NR-Aromatase 0.782
Antiviral Yes
Prediction 0.59339