Chemoinformaics analysis of ALKANNIN-BETA,BETA-DIMETHYLACRYLATE


Molecular Weight 370.401 nRot 5
Heavy Atom Molecular Weight 348.225 nRig 15
Exact Molecular Weight 370.142 nRing 2
Solubility: LogS -3.193 nHRing 0
Solubility: LogP 5.423 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 49 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 27 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 6 No. of Arom Bond 6
nHA 6 APOL 54.5514
nHD 2 BPOL 26.4106
QED 0.208
Synth 3.431
Natural Product Likeliness 1.28
NR-PPAR-gamma 0.878
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.021
Pgp-sub 0.989
HIA 0.316
CACO-2 -5.082
MDCK 0.0000249
BBB 0.004
PPB 0.989395
VDSS 0.377
FU 0.0429723
CYP1A2-inh 0.967
CYP1A2-sub 0.755
CYP2c19-inh 0.773
CYP2c19-sub 0.063
CYP2c9-inh 0.921
CYP2c9-sub 0.947
CYP2d6-inh 0.837
CYP2d6-sub 0.704
CYP3a4-inh 0.114
CYP3a4-sub 0.156
CL 2.651
T12 0.862
hERG 0.002
Ames 0.653
ROA 0.749
SkinSen 0.959
Carcinogencity 0.161
EI 0.945
Respiratory 0.366
NR-Aromatase 0.013
Antiviral No
Prediction 0.659817