Chemoinformaics analysis of NNN’N0-Tetra-methylholarrhimine


Molecular Weight 102.181 nRot 2
Heavy Atom Molecular Weight 88.069 nRig 0
Exact Molecular Weight 102.116 nRing 0
Solubility: LogS 1.063 nHRing 0
Solubility: LogP 0.026 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 2 APOL 19.8851
nHD 0 BPOL 17.4649
QED 0.455
Synth 2.861
Natural Product Likeliness -0.374
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.011
HIA 0.005
CACO-2 -5.315
MDCK 0.000011
BBB 0.934
PPB 0.125311
VDSS 1.85
FU 0.902673
CYP1A2-inh 0.011
CYP1A2-sub 0.531
CYP2c19-inh 0.016
CYP2c19-sub 0.943
CYP2c9-inh 0.004
CYP2c9-sub 0.145
CYP2d6-inh 0.005
CYP2d6-sub 0.926
CYP3a4-inh 0
CYP3a4-sub 0.153
CL 7.165
T12 0.442
hERG 0.026
Ames 0.017
ROA 0.902
SkinSen 0.914
Carcinogencity 0.104
EI 0.846
Respiratory 0.977
NR-Aromatase 0.003
Antiviral No
Prediction 0.964759