Chemoinformaics analysis of Desmethoxy encecalin


Molecular Weight 232.279 nRot 2
Heavy Atom Molecular Weight 216.151 nRig 12
Exact Molecular Weight 232.11 nRing 2
Solubility: LogS -3.911 nHRing 1
Solubility: LogP 3.254 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 17 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 36.4547
nHD 0 BPOL 20.3913
QED 0.735
Synth 2.607
Natural Product Likeliness 1.789
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.979
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.63
MDCK 0.0000218
BBB 0.558
PPB 0.905072
VDSS 1.077
FU 0.0852123
CYP1A2-inh 0.965
CYP1A2-sub 0.89
CYP2c19-inh 0.817
CYP2c19-sub 0.789
CYP2c9-inh 0.507
CYP2c9-sub 0.875
CYP2d6-inh 0.801
CYP2d6-sub 0.733
CYP3a4-inh 0.204
CYP3a4-sub 0.566
CL 6.02
T12 0.407
hERG 0.029
Ames 0.025
ROA 0.075
SkinSen 0.211
Carcinogencity 0.887
EI 0.378
Respiratory 0.892
NR-Aromatase 0.113
Antiviral Yes
Prediction 0.627369