Chemoinformaics analysis of DI-N-PROPYL-AMINE


Molecular Weight 101.193 nRot 4
Heavy Atom Molecular Weight 86.073 nRig 0
Exact Molecular Weight 101.12 nRing 0
Solubility: LogS -0.289 nHRing 0
Solubility: LogP 1.463 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 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 21.1219
nHD 1 BPOL 15.6181
QED 0.528
Synth 1.712
Natural Product Likeliness -0.273
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.996
HIA 0.003
CACO-2 -4.424
MDCK 0.0000109
BBB 0.889
PPB 0.153677
VDSS 2.148
FU 0.839766
CYP1A2-inh 0.143
CYP1A2-sub 0.389
CYP2c19-inh 0.032
CYP2c19-sub 0.926
CYP2c9-inh 0.002
CYP2c9-sub 0.136
CYP2d6-inh 0.205
CYP2d6-sub 0.889
CYP3a4-inh 0.007
CYP3a4-sub 0.287
CL 9.233
T12 0.507
hERG 0.033
Ames 0.006
ROA 0.944
SkinSen 0.649
Carcinogencity 0.047
EI 0.973
Respiratory 0.963
NR-Aromatase 0.004
Antiviral No
Prediction 0.954661