Chemoinformaics analysis of 1,14-DIACETYLNEOLINE


Molecular Weight 521.651 nRot 7
Heavy Atom Molecular Weight 478.307 nRig 26
Exact Molecular Weight 521.299 nRing 6
Solubility: LogS -3.054 nHRing 1
Solubility: LogP 1.369 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 5
Atoms Count 80 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 37 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 7 No. Saturated Carbocycles 5
No. of Hydrogen atom 43 No. of Saturated Hetero Cycles 1
No. of Carbon atom 28 No. of Saturated Rings 6
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 9 APOL 82.9481
nHD 1 BPOL 55.2639
QED 0.501
Synth 7.102
Natural Product Likeliness 3.363
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.996
Pgp-sub 0.077
HIA 0.849
CACO-2 -5.134
MDCK 0.0000768
BBB 0.147
PPB 0.172301
VDSS 1.196
FU 0.680684
CYP1A2-inh 0.002
CYP1A2-sub 0.106
CYP2c19-inh 0.003
CYP2c19-sub 0.795
CYP2c9-inh 0.002
CYP2c9-sub 0.018
CYP2d6-inh 0.109
CYP2d6-sub 0.202
CYP3a4-inh 0.145
CYP3a4-sub 0.463
CL 4.679
T12 0.019
hERG 0.023
Ames 0.057
ROA 0.808
SkinSen 0.008
Carcinogencity 0.019
EI 0.004
Respiratory 0.981
NR-Aromatase 0.003
Antiviral Yes
Prediction 0.740662