Chemoinformaics analysis of 2,3,1-Benzodiazaborine, 1,2-dihydro-1-methyl-


Molecular Weight 143.986 nRot 0
Heavy Atom Molecular Weight 134.914 nRig 11
Exact Molecular Weight 144.086 nRing 2
Solubility: LogS -1.749 nHRing 1
Solubility: LogP 0.708 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 11 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 9 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 0 No. of Arom Bond 6
nHA 2 APOL 24.5911
nHD 1 BPOL 13.6789
QED 0.525
Synth 3.614
Natural Product Likeliness -0.133
NR-PPAR-gamma 0.021
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.96
HIA 0.234
CACO-2 -4.859
MDCK 0.0000236
BBB 0.917
PPB 0.885652
VDSS 1.618
FU 0.143822
CYP1A2-inh 0.913
CYP1A2-sub 0.864
CYP2c19-inh 0.104
CYP2c19-sub 0.484
CYP2c9-inh 0.106
CYP2c9-sub 0.91
CYP2d6-inh 0.073
CYP2d6-sub 0.813
CYP3a4-inh 0.044
CYP3a4-sub 0.206
CL 2.697
T12 0.924
hERG 0.002
Ames 0.979
ROA 0.212
SkinSen 0.355
Carcinogencity 0.983
EI 0.989
Respiratory 0.613
NR-Aromatase 0.017
Antiviral No
Prediction 0.854627