Chemoinformaics analysis of Monocrotaline N-oxide


Molecular Weight 341.36 nRot 0
Heavy Atom Molecular Weight 318.176 nRig 20
Exact Molecular Weight 341.147 nRing 3
Solubility: LogS -1.051 nHRing 3
Solubility: LogP -0.085 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 47 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 23 No. of Saturated Hetero Cycles 2
No. of Carbon atom 16 No. of Saturated Rings 2
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 7 APOL 48.7702
nHD 2 BPOL 30.2898
QED 0.267
Synth 5.711
Natural Product Likeliness 3.086
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.984
HIA 0.974
CACO-2 -5.749
MDCK 0.000833148
BBB 0.187
PPB 0.135068
VDSS 0.58
FU 0.86459
CYP1A2-inh 0.007
CYP1A2-sub 0.091
CYP2c19-inh 0.016
CYP2c19-sub 0.199
CYP2c9-inh 0.004
CYP2c9-sub 0.098
CYP2d6-inh 0.002
CYP2d6-sub 0.103
CYP3a4-inh 0.011
CYP3a4-sub 0.244
CL 3.824
T12 0.932
hERG 0.005
Ames 0.007
ROA 0.424
SkinSen 0.071
Carcinogencity 0.89
EI 0.013
Respiratory 0.404
NR-Aromatase 0.007
Antiviral Yes
Prediction 0.762149