Chemoinformaics analysis of 1-METHYL-2-PENTYLPIPERIDINE


Molecular Weight 169.312 nRot 4
Heavy Atom Molecular Weight 146.128 nRig 6
Exact Molecular Weight 169.183 nRing 1
Solubility: LogS -2.549 nHRing 1
Solubility: LogP 3.449 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 23 No. of Saturated Hetero Cycles 1
No. of Carbon atom 11 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 1 APOL 34.8062
nHD 0 BPOL 24.7838
QED 0.585
Synth 2.387
Natural Product Likeliness 0.354
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.005
Pgp-sub 0.021
HIA 0.004
CACO-2 -4.434
MDCK 0.0000101
BBB 0.95
PPB 0.549486
VDSS 1.95
FU 0.576748
CYP1A2-inh 0.102
CYP1A2-sub 0.825
CYP2c19-inh 0.034
CYP2c19-sub 0.97
CYP2c9-inh 0.002
CYP2c9-sub 0.089
CYP2d6-inh 0.941
CYP2d6-sub 0.911
CYP3a4-inh 0.009
CYP3a4-sub 0.413
CL 8.091
T12 0.41
hERG 0.251
Ames 0.009
ROA 0.744
SkinSen 0.92
Carcinogencity 0.18
EI 0.504
Respiratory 0.952
NR-Aromatase 0.006
Antiviral No
Prediction 0.568345