Chemoinformaics analysis of 6-Benzoylheteratisine


Molecular Weight 495.616 nRot 4
Heavy Atom Molecular Weight 458.32 nRig 33
Exact Molecular Weight 495.262 nRing 8
Solubility: LogS -4.441 nHRing 3
Solubility: LogP 3.177 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 4
Atoms Count 73 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 36 No. of Aromatic Carbocycles 1
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 9 No. Saturated Carbocycles 4
No. of Hydrogen atom 37 No. of Saturated Hetero Cycles 3
No. of Carbon atom 29 No. of Saturated Rings 7
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 6 No. of Arom Bond 6
nHA 7 APOL 79.0133
nHD 1 BPOL 45.7727
QED 0.643
Synth 6.913
Natural Product Likeliness 2.877
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.995
Pgp-sub 0.004
HIA 0.007
CACO-2 -5
MDCK 0.000066
BBB 0.742
PPB 0.52788
VDSS 1.949
FU 0.382038
CYP1A2-inh 0.028
CYP1A2-sub 0.111
CYP2c19-inh 0.018
CYP2c19-sub 0.704
CYP2c9-inh 0.015
CYP2c9-sub 0.059
CYP2d6-inh 0.227
CYP2d6-sub 0.522
CYP3a4-inh 0.456
CYP3a4-sub 0.408
CL 12.85
T12 0.024
hERG 0.685
Ames 0.016
ROA 0.496
SkinSen 0.057
Carcinogencity 0.021
EI 0.006
Respiratory 0.896
NR-Aromatase 0.011
Antiviral Yes
Prediction 0.881057