Chemoinformaics analysis of 1,4-Diaminobutane


Molecular Weight 88.154 nRot 3
Heavy Atom Molecular Weight 76.058 nRig 0
Exact Molecular Weight 88.1001 nRing 0
Solubility: LogS 1.127 nHRing 0
Solubility: LogP -0.971 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 18 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 6 No. of Aromatic Carbocycles 0
nHetero 2 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 0 No. of Arom Bond 0
nHA 2 APOL 16.8815
nHD 2 BPOL 10.8985
QED 0.465
Synth 2.011
Natural Product Likeliness 0.566
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.042
Pgp-sub 0.013
HIA 0.052
CACO-2 -6.206
MDCK 0.000365212
BBB 0.343
PPB 0.0834539
VDSS 1.205
FU 0.916189
CYP1A2-inh 0.033
CYP1A2-sub 0.103
CYP2c19-inh 0.021
CYP2c19-sub 0.226
CYP2c9-inh 0.003
CYP2c9-sub 0.168
CYP2d6-inh 0.004
CYP2d6-sub 0.896
CYP3a4-inh 0.005
CYP3a4-sub 0.199
CL 5.637
T12 0.483
hERG 0.043
Ames 0.055
ROA 0.752
SkinSen 0.882
Carcinogencity 0.112
EI 0.102
Respiratory 0.817
NR-Aromatase 0.01
Antiviral No
Prediction 0.960208