Chemoinformaics analysis of (1S,2R,9S,10S)-7,15-DIAZATETRACYCLO[7.7.1.02,7.010,15]HEPTADECAN-6-ONE


Molecular Weight 248.37 nRot 0
Heavy Atom Molecular Weight 224.178 nRig 21
Exact Molecular Weight 248.189 nRing 4
Solubility: LogS -4.046 nHRing 4
Solubility: LogP 2.496 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 42 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 4
No. of Carbon atom 15 No. of Saturated Rings 4
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 2 APOL 44.055
nHD 0 BPOL 28.365
QED 0.681
Synth 4.717
Natural Product Likeliness 1.466
NR-PPAR-gamma 0.766
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.876
Pgp-sub 0.002
HIA 0.004
CACO-2 -4.713
MDCK 0.0000307
BBB 0.853
PPB 0.884574
VDSS 0.635
FU 0.0743151
CYP1A2-inh 0.061
CYP1A2-sub 0.604
CYP2c19-inh 0.406
CYP2c19-sub 0.933
CYP2c9-inh 0.071
CYP2c9-sub 0.541
CYP2d6-inh 0.059
CYP2d6-sub 0.764
CYP3a4-inh 0.151
CYP3a4-sub 0.746
CL 9.405
T12 0.196
hERG 0.119
Ames 0.051
ROA 0.266
SkinSen 0.817
Carcinogencity 0.717
EI 0.017
Respiratory 0.872
NR-Aromatase 0.668
Antiviral Yes
Prediction 0.789944