Chemoinformaics analysis of  N-(1-Carboxy-2-Methyl-Butyryl)-Lachnanthopyridone


Molecular Weight 403.434 nRot 5
Heavy Atom Molecular Weight 382.266 nRig 25
Exact Molecular Weight 403.142 nRing 4
Solubility: LogS -4.637 nHRing 1
Solubility: LogP 3.95 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 51 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 30 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 21 No. of Saturated Hetero Cycles 0
No. of Carbon atom 24 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 16
No. of Oxygen atom 5 No. of Arom Bond 17
nHA 5 APOL 59.1927
nHD 2 BPOL 25.3813
QED 0.657
Synth 3.531
Natural Product Likeliness 0.307
NR-PPAR-gamma 0.976
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.947
MDCK 0.0000215
BBB 0.056
PPB 0.987238
VDSS 0.198
FU 0.00618656
CYP1A2-inh 0.315
CYP1A2-sub 0.114
CYP2c19-inh 0.261
CYP2c19-sub 0.125
CYP2c9-inh 0.745
CYP2c9-sub 0.861
CYP2d6-inh 0.047
CYP2d6-sub 0.127
CYP3a4-inh 0.179
CYP3a4-sub 0.271
CL 2.767
T12 0.278
hERG 0.025
Ames 0.011
ROA 0.374
SkinSen 0.154
Carcinogencity 0.164
EI 0.016
Respiratory 0.062
NR-Aromatase 0.3
Antiviral Yes
Prediction 0.628815