Chemoinformaics analysis of 2-PYRROLIDINEMETHANOL, 1-METHYL-


Molecular Weight 115.176 nRot 1
Heavy Atom Molecular Weight 102.072 nRig 5
Exact Molecular Weight 115.1 nRing 1
Solubility: LogS 0.635 nHRing 1
Solubility: LogP -0.345 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 1
No. of Carbon atom 6 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 20.5903
nHD 1 BPOL 14.7517
QED 0.523
Synth 2.77
Natural Product Likeliness 0.489
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.02
HIA 0.01
CACO-2 -4.629
MDCK 0.0000524
BBB 0.412
PPB 0.115631
VDSS 1.094
FU 0.922879
CYP1A2-inh 0.019
CYP1A2-sub 0.116
CYP2c19-inh 0.015
CYP2c19-sub 0.935
CYP2c9-inh 0.001
CYP2c9-sub 0.107
CYP2d6-inh 0.022
CYP2d6-sub 0.87
CYP3a4-inh 0.001
CYP3a4-sub 0.232
CL 7.88
T12 0.726
hERG 0.04
Ames 0.045
ROA 0.108
SkinSen 0.807
Carcinogencity 0.841
EI 0.2
Respiratory 0.925
NR-Aromatase 0.003
Antiviral No
Prediction 0.954634