Chemoinformaics analysis of 4-(1-METHYLPIPERIDIN-4-YL)BENZENE-1,2-DIOL


Molecular Weight 207.273 nRot 1
Heavy Atom Molecular Weight 190.137 nRig 12
Exact Molecular Weight 207.126 nRing 2
Solubility: LogS -1.491 nHRing 1
Solubility: LogP 1.171 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 17 No. of Saturated Hetero Cycles 1
No. of Carbon atom 12 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 3 APOL 34.0795
nHD 2 BPOL 18.7645
QED 0.691
Synth 2.05
Natural Product Likeliness 0.318
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.972
HIA 0.017
CACO-2 -4.593
MDCK 0.00000811
BBB 0.98
PPB 0.342548
VDSS 1.863
FU 0.609809
CYP1A2-inh 0.044
CYP1A2-sub 0.829
CYP2c19-inh 0.019
CYP2c19-sub 0.725
CYP2c9-inh 0.005
CYP2c9-sub 0.283
CYP2d6-inh 0.158
CYP2d6-sub 0.901
CYP3a4-inh 0.007
CYP3a4-sub 0.311
CL 18.078
T12 0.797
hERG 0.115
Ames 0.254
ROA 0.697
SkinSen 0.95
Carcinogencity 0.143
EI 0.062
Respiratory 0.928
NR-Aromatase 0.007
Antiviral No
Prediction 0.612138