Chemoinformaics analysis of 1-Propanamine (CAS) n-Propylamine


Molecular Weight 89.138 nRot 3
Heavy Atom Molecular Weight 78.05 nRig 0
Exact Molecular Weight 89.0841 nRing 0
Solubility: LogS 1.134 nHRing 0
Solubility: LogP -0.56 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 17 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 11 No. of Saturated Hetero Cycles 0
No. of Carbon atom 4 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 2 APOL 15.9167
nHD 1 BPOL 12.2013
QED 0.493
Synth 1.938
Natural Product Likeliness 0.314
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.027
HIA 0.011
CACO-2 -5.011
MDCK 0.000518088
BBB 0.348
PPB 0.0595949
VDSS 1.06
FU 0.903987
CYP1A2-inh 0.028
CYP1A2-sub 0.532
CYP2c19-inh 0.02
CYP2c19-sub 0.707
CYP2c9-inh 0.003
CYP2c9-sub 0.147
CYP2d6-inh 0.003
CYP2d6-sub 0.59
CYP3a4-inh 0.004
CYP3a4-sub 0.259
CL 6.219
T12 0.508
hERG 0.036
Ames 0.067
ROA 0.573
SkinSen 0.715
Carcinogencity 0.496
EI 0.411
Respiratory 0.89
NR-Aromatase 0.009
Antiviral No
Prediction 0.958947