Chemoinformaics analysis of 1-Methyl-1-propylhydrazine


Molecular Weight 88.154 nRot 2
Heavy Atom Molecular Weight 76.058 nRig 0
Exact Molecular Weight 88.1001 nRing 0
Solubility: LogS 0.923 nHRing 0
Solubility: LogP 0.128 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 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 1 BPOL 12.0385
QED 0.386
Synth 2.875
Natural Product Likeliness -1.128
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.04
HIA 0.003
CACO-2 -4.647
MDCK 0.0000198
BBB 0.488
PPB 0.056406
VDSS 1.324
FU 0.886113
CYP1A2-inh 0.122
CYP1A2-sub 0.387
CYP2c19-inh 0.027
CYP2c19-sub 0.902
CYP2c9-inh 0.004
CYP2c9-sub 0.148
CYP2d6-inh 0.009
CYP2d6-sub 0.869
CYP3a4-inh 0.002
CYP3a4-sub 0.215
CL 8.351
T12 0.617
hERG 0.024
Ames 0.124
ROA 0.947
SkinSen 0.758
Carcinogencity 0.956
EI 0.804
Respiratory 0.971
NR-Aromatase 0.005
Antiviral No
Prediction 0.959727