Chemoinformaics analysis of (2R)-1-[(2R)-Piperidin-2-yl]pentan-2-ol


Molecular Weight 171.284 nRot 4
Heavy Atom Molecular Weight 150.116 nRig 6
Exact Molecular Weight 171.162 nRing 1
Solubility: LogS -0.957 nHRing 1
Solubility: LogP 1.692 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 21 No. of Saturated Hetero Cycles 1
No. of Carbon atom 10 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 2 APOL 32.6047
nHD 2 BPOL 21.6373
QED 0.674
Synth 3.274
Natural Product Likeliness 1.633
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.999
HIA 0.009
CACO-2 -4.665
MDCK 0.00000922
BBB 0.719
PPB 0.154954
VDSS 1.231
FU 0.798041
CYP1A2-inh 0.072
CYP1A2-sub 0.615
CYP2c19-inh 0.042
CYP2c19-sub 0.783
CYP2c9-inh 0.006
CYP2c9-sub 0.096
CYP2d6-inh 0.058
CYP2d6-sub 0.517
CYP3a4-inh 0.014
CYP3a4-sub 0.248
CL 8.723
T12 0.458
hERG 0.08
Ames 0.01
ROA 0.472
SkinSen 0.94
Carcinogencity 0.046
EI 0.928
Respiratory 0.94
NR-Aromatase 0.01
Antiviral No
Prediction 0.84429