Chemoinformaics analysis of 2-Aminobenzyl alcohol


Molecular Weight 123.155 nRot 1
Heavy Atom Molecular Weight 114.083 nRig 6
Exact Molecular Weight 123.068 nRing 1
Solubility: LogS -0.636 nHRing 0
Solubility: LogP 0.444 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 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 0.541
Synth 1.769
Natural Product Likeliness 0.35
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.383
HIA 0.007
CACO-2 -4.603
MDCK 0.000372604
BBB 0.402
PPB 0.244735
VDSS 1.405
FU 0.753526
CYP1A2-inh 0.491
CYP1A2-sub 0.268
CYP2c19-inh 0.078
CYP2c19-sub 0.685
CYP2c9-inh 0.019
CYP2c9-sub 0.105
CYP2d6-inh 0.103
CYP2d6-sub 0.852
CYP3a4-inh 0.021
CYP3a4-sub 0.261
CL 7.269
T12 0.834
hERG 0.027
Ames 0.51
ROA 0.165
SkinSen 0.819
Carcinogencity 0.302
EI 0.993
Respiratory 0.904
NR-Aromatase 0.029
Antiviral No
Prediction 0.905946