Chemoinformaics analysis of Trimethyl conkurchine


Molecular Weight 356.598 nRot 1
Heavy Atom Molecular Weight 316.278 nRig 24
Exact Molecular Weight 356.319 nRing 5
Solubility: LogS -4.51 nHRing 1
Solubility: LogP 4.721 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 2 No. of Aliphatic Carbocycles Rings 4
Atoms Count 66 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 26 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 1
No. of Carbon atom 24 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 68.9517
nHD 0 BPOL 43.5483
QED 0.622
Synth 4.965
Natural Product Likeliness 2.36
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.84
MDCK 0.0000065
BBB 0.697
PPB 0.664696
VDSS 2.545
FU 0.383835
CYP1A2-inh 0.022
CYP1A2-sub 0.255
CYP2c19-inh 0.018
CYP2c19-sub 0.993
CYP2c9-inh 0.018
CYP2c9-sub 0.059
CYP2d6-inh 0.902
CYP2d6-sub 0.94
CYP3a4-inh 0.065
CYP3a4-sub 0.91
CL 20.755
T12 0.029
hERG 0.151
Ames 0.025
ROA 0.149
SkinSen 0.026
Carcinogencity 0.314
EI 0.006
Respiratory 0.985
NR-Aromatase 0.002
Antiviral No
Prediction 0.744354