Chemoinformaics analysis of (1S,2R)-2-AMINO-1-PHENYLPROPAN-1-OL


Molecular Weight 151.209 nRot 2
Heavy Atom Molecular Weight 138.105 nRig 13
Exact Molecular Weight 151.1 nRing 1
Solubility: LogS -1.798 nHRing 0
Solubility: LogP 0.444 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 1
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 0
No. of Carbon atom 9 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 25.6003
nHD 2 BPOL 12.4717
QED 0.704
Synth 3.339
Natural Product Likeliness 0.805
NR-PPAR-gamma 0.025
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.1
HIA 0.009
CACO-2 -4.64
MDCK 0.0000115
BBB 0.986
PPB 0.479138
VDSS 1.316
FU 0.602908
CYP1A2-inh 0.376
CYP1A2-sub 0.855
CYP2c19-inh 0.134
CYP2c19-sub 0.684
CYP2c9-inh 0.066
CYP2c9-sub 0.192
CYP2d6-inh 0.008
CYP2d6-sub 0.212
CYP3a4-inh 0.355
CYP3a4-sub 0.509
CL 7.099
T12 0.81
hERG 0.026
Ames 0.014
ROA 0.042
SkinSen 0.276
Carcinogencity 0.073
EI 0.013
Respiratory 0.216
NR-Aromatase 0.01
Antiviral No
Prediction 0.910573