Chemoinformaics analysis of Conessimine/Isoconessimine


Molecular Weight 342.571 nRot 1
Heavy Atom Molecular Weight 304.267 nRig 24
Exact Molecular Weight 342.303 nRing 5
Solubility: LogS -3.855 nHRing 1
Solubility: LogP 4.329 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 2 No. of Aliphatic Carbocycles Rings 4
Atoms Count 63 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 25 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 1
No. of Carbon atom 23 No. of Saturated Rings 4
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 2 APOL 65.9481
nHD 1 BPOL 40.4019
QED 0.707
Synth 4.984
Natural Product Likeliness 2.615
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0
HIA 0.016
CACO-2 -4.788
MDCK 0.00000458
BBB 0.453
PPB 0.612286
VDSS 1.363
FU 0.380572
CYP1A2-inh 0.037
CYP1A2-sub 0.33
CYP2c19-inh 0.027
CYP2c19-sub 0.98
CYP2c9-inh 0.025
CYP2c9-sub 0.042
CYP2d6-inh 0.927
CYP2d6-sub 0.927
CYP3a4-inh 0.113
CYP3a4-sub 0.796
CL 17.39
T12 0.035
hERG 0.128
Ames 0.023
ROA 0.264
SkinSen 0.045
Carcinogencity 0.235
EI 0.005
Respiratory 0.982
NR-Aromatase 0.002
Antiviral No
Prediction 0.702903