Chemoinformaics analysis of 3,4-Dihydroxy-2-Piperidinomethanol


Molecular Weight 304.184 nRot 2
Heavy Atom Molecular Weight 286.04 nRig 12
Exact Molecular Weight 303.047 nRing 2
Solubility: LogS -2.281 nHRing 1
Solubility: LogP -0.342 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 17 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 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 3 No. of Arom Bond 6
nHA 4 APOL 38.5983
nHD 4 BPOL 20.0077
QED 0.57
Synth 3.162
Natural Product Likeliness 1.336
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.005
HIA 0.118
CACO-2 -4.961
MDCK 0.00000583
BBB 0.021
PPB 0.210589
VDSS 2.103
FU 0.766442
CYP1A2-inh 0.04
CYP1A2-sub 0.643
CYP2c19-inh 0.038
CYP2c19-sub 0.259
CYP2c9-inh 0.006
CYP2c9-sub 0.227
CYP2d6-inh 0.146
CYP2d6-sub 0.756
CYP3a4-inh 0.006
CYP3a4-sub 0.237
CL 16.111
T12 0.824
hERG 0.051
Ames 0.453
ROA 0.679
SkinSen 0.936
Carcinogencity 0.066
EI 0.02
Respiratory 0.6
NR-Aromatase 0.012
Antiviral Yes
Prediction 0.60139