Canonical Smiles : C1=Cc(=Cc=C1Cc(C(=O)O)N)O
Inchi Key : Ouycccasqsfeme-Qmmmgpobsa-N
IUPAC : (2S)-2-Amino-3-(4-Hydroxyphenyl)Propanoic Acid
Pubchem ID : 6057
Smiles : NC(Cc1ccc(O)cc1)C(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 181.07
Volume : 182.485
Density : 0.992
nHA : 4
nHD : 4
nRot : 3
nRing : 1
Max Ring : 6
nHet: 4
fChar : 0
nRig : 7
Flexibility : 0.429
Stereo Centers : 1
TPSA : 83.55
logS : -2.178
logP: -2.191
logD7.4 : -0.237
ABSORPTION
Caco-2 Permeability : -5.803
MDCK Permeability : 0.00132532
Pgp-inhibitor : 0
Pgp-substrate : 0.51
HIA : 0.013
F20% : 0.001
F30% : 0.001
DISTRIBUTION
PPB : 0.251914
VD : 0.424
BBB Penetration : 0.151
Fu : 0.774611
METABOLISM
CYP 1A2 inhibitor : 0.028
CYP 1A2 substrate : 0.044
CYP 2C19 inhibitor : 0.054
CYP 2C19 substrate : 0.058
CYP 2C9 inhibitor : 0.012
CYP 2C9 substrate : 0.592
CYP 2D6 inhibitor : 0.026
CYP 2D6 substrate : 0.358
CYP 3A4 inhibitor : 0.054
CYP 3A4 substrate : 0.062
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MEDICINAL CHEMISTRY
QED : 0.628
SAscore : 2.149
Fsp : 0.222
MCE-18 : 14
NPscore : 0.878
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.089
H-HT : 0.165
DILI : 0.013
AMES Toxicity : 0.023
Rat Oral Acute Toxicity : 0.728
FDAMDD : 0.012
Skin Sensitization : 0.294
Carcinogencity : 0.141
Eye Corrosion : 0.009
Eye Irritation : 0.098
Respiratory Toxicity : 0.156
Bioconcentration Factor : 0.355
IGC50 : 2.803
LC50FM : 2.744
LC50DM : 3.501
NR-AR : 0.116
NR-AR-LBD: 0.049
NR-AhR : 0.125
NR-Aromatase : 0.006
NR-ER : 0.092
NR-ER-LBD : 0.009
NR-PPAR-gamma : 0.008
SR-ARE : 0.026
SR-ATAD5 : 0.011
SR-HSE : 0.007
SR-MMP : 0.02
SR-p53 : 0.035
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 18.458
t1/2 : 0.829
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