Chemoinformaics analysis of 1,4-Diamino-2-butanol


Molecular Weight 104.153 nRot 3
Heavy Atom Molecular Weight 92.057 nRig 0
Exact Molecular Weight 104.095 nRing 0
Solubility: LogS 0.765 nHRing 0
Solubility: LogP -1.66 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 19 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 4 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 3 APOL 17.6835
nHD 3 BPOL 10.8985
QED 0.414
Synth 3.141
Natural Product Likeliness 1.53
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.004
Pgp-sub 0.044
HIA 0.483
CACO-2 -6.033
MDCK 0.00357684
BBB 0.192
PPB 0.0884929
VDSS 0.963
FU 0.911199
CYP1A2-inh 0.017
CYP1A2-sub 0.076
CYP2c19-inh 0.02
CYP2c19-sub 0.26
CYP2c9-inh 0.005
CYP2c9-sub 0.157
CYP2d6-inh 0.001
CYP2d6-sub 0.793
CYP3a4-inh 0.002
CYP3a4-sub 0.14
CL 3.424
T12 0.646
hERG 0.026
Ames 0.339
ROA 0.18
SkinSen 0.755
Carcinogencity 0.092
EI 0.099
Respiratory 0.568
NR-Aromatase 0.002
Antiviral No
Prediction 0.946077