Chemoinformaics analysis of BETA-AMINOPROPIONITRILE


Molecular Weight 70.095 nRot 1
Heavy Atom Molecular Weight 64.047 nRig 1
Exact Molecular Weight 70.0531 nRing 0
Solubility: LogS 1.092 nHRing 0
Solubility: LogP -1.124 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 11 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 5 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 0
No. of Carbon atom 3 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 2 APOL 11.2108
nHD 1 BPOL 6.01924
QED 0.466
Synth 3.167
Natural Product Likeliness -0.619
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.006
HIA 0.006
CACO-2 -5.082
MDCK 0.000550885
BBB 0.385
PPB 0.0971809
VDSS 0.965
FU 0.873929
CYP1A2-inh 0.123
CYP1A2-sub 0.552
CYP2c19-inh 0.019
CYP2c19-sub 0.06
CYP2c9-inh 0.004
CYP2c9-sub 0.376
CYP2d6-inh 0.003
CYP2d6-sub 0.213
CYP3a4-inh 0.004
CYP3a4-sub 0.205
CL 5.582
T12 0.878
hERG 0.013
Ames 0.074
ROA 0.77
SkinSen 0.805
Carcinogencity 0.865
EI 0.301
Respiratory 0.979
NR-Aromatase 0.008
Antiviral No
Prediction 0.980529