Chemoinformaics analysis of N-PROPYL-AMINE


Molecular Weight 59.112 nRot 1
Heavy Atom Molecular Weight 50.04 nRig 0
Exact Molecular Weight 59.0735 nRing 0
Solubility: LogS 1.065 nHRing 0
Solubility: LogP 0.444 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 13 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 4 No. of Aromatic Carbocycles 0
nHetero 1 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 3 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 1 APOL 12.1111
nHD 1 BPOL 8.45886
QED 0.463
Synth 2.008
Natural Product Likeliness 0.353
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.016
HIA 0.006
CACO-2 -4.865
MDCK 0.000506912
BBB 0.855
PPB 0.0599306
VDSS 1.261
FU 0.900743
CYP1A2-inh 0.271
CYP1A2-sub 0.381
CYP2c19-inh 0.03
CYP2c19-sub 0.747
CYP2c9-inh 0.005
CYP2c9-sub 0.396
CYP2d6-inh 0.009
CYP2d6-sub 0.871
CYP3a4-inh 0.006
CYP3a4-sub 0.231
CL 8.122
T12 0.661
hERG 0.038
Ames 0.026
ROA 0.957
SkinSen 0.471
Carcinogencity 0.162
EI 0.445
Respiratory 0.927
NR-Aromatase 0.005
Antiviral No
Prediction 0.955861