Chemoinformaics analysis of 2-(Aminomethyl)phenol


Molecular Weight 123.155 nRot 1
Heavy Atom Molecular Weight 114.083 nRig 6
Exact Molecular Weight 123.068 nRing 1
Solubility: LogS 0.767 nHRing 0
Solubility: LogP 0.378 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 18 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 9 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 2 APOL 19.5931
nHD 2 BPOL 8.45886
QED 0.581
Synth 1.774
Natural Product Likeliness 0.413
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.007
HIA 0.013
CACO-2 -4.54
MDCK 0.0000246
BBB 0.106
PPB 0.139645
VDSS 1.568
FU 0.748515
CYP1A2-inh 0.524
CYP1A2-sub 0.237
CYP2c19-inh 0.07
CYP2c19-sub 0.174
CYP2c9-inh 0.012
CYP2c9-sub 0.641
CYP2d6-inh 0.309
CYP2d6-sub 0.887
CYP3a4-inh 0.026
CYP3a4-sub 0.188
CL 12.892
T12 0.912
hERG 0.025
Ames 0.112
ROA 0.925
SkinSen 0.821
Carcinogencity 0.086
EI 0.154
Respiratory 0.746
NR-Aromatase 0.015
Antiviral No
Prediction 0.905946