Chemoinformaics analysis of 2-(METHYLAMINO)-1-PHENYLPROPAN-1-OL


Molecular Weight 165.236 nRot 3
Heavy Atom Molecular Weight 150.116 nRig 21
Exact Molecular Weight 165.115 nRing 1
Solubility: LogS -1.576 nHRing 0
Solubility: LogP 0.136 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 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 28.6039
nHD 2 BPOL 15.6181
QED 0.131
Synth 4.677
Natural Product Likeliness 1.996
NR-PPAR-gamma 0.251
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.842
HIA 0.95
CACO-2 -5.847
MDCK 0.000103163
BBB 0.672
PPB 0.740025
VDSS 0.568
FU 0.256499
CYP1A2-inh 0.017
CYP1A2-sub 0.071
CYP2c19-inh 0.035
CYP2c19-sub 0.071
CYP2c9-inh 0.014
CYP2c9-sub 0.582
CYP2d6-inh 0.03
CYP2d6-sub 0.12
CYP3a4-inh 0.357
CYP3a4-sub 0.157
CL 2.585
T12 0.832
hERG 0.003
Ames 0.781
ROA 0.136
SkinSen 0.028
Carcinogencity 0.953
EI 0.007
Respiratory 0.72
NR-Aromatase 0.044
Antiviral No
Prediction 0.893155