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Details of : Phenylalanine
Canonical Smiles : C1=CC=C(C=C1)CC(C(=O)O)N
Inchi Key : COLNVLDHVKWLRT-QMMMGPOBSA-N
IUPAC : (2S)-2-amino-3-phenylpropanoic acid
Pubchem ID : 6140
Smiles : NC(Cc1ccccc1)C(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 165.08
Volume : 173.695
Density : 0.95
nHA : 3
nHD : 3
nRot : 3
nRing : 1
Max Ring : 6
nHet: 3
fChar : 0
nRig : 7
Flexibility : 0.429
Stereo Centers : 1
TPSA : 63.32
logS : -1.627
logP: -1.507
logD7.4 : 0.406
ABSORPTION
Caco-2 Permeability : -5.579
MDCK Permeability : 0.00106742
Pgp-inhibitor : 0
Pgp-substrate : 0.159
HIA : 0.016
F20% : 0.001
F30% : 0
DISTRIBUTION
PPB : 0.310943
VD : 0.42
BBB Penetration : 0.524
Fu : 0.697417
METABOLISM
CYP 1A2 inhibitor : 0.062
CYP 1A2 substrate : 0.049
CYP 2C19 inhibitor : 0.043
CYP 2C19 substrate : 0.09
CYP 2C9 inhibitor : 0.005
CYP 2C9 substrate : 0.169
CYP 2D6 inhibitor : 0.154
CYP 2D6 substrate : 0.322
CYP 3A4 inhibitor : 0.013
CYP 3A4 substrate : 0.099
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MEDICINAL CHEMISTRY
QED : 0.69
SAscore : 1.882
Fsp : 0.222
MCE-18 : 12
NPscore : 0.476
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.093
H-HT : 0.193
DILI : 0.017
AMES Toxicity : 0.015
Rat Oral Acute Toxicity : 0.693
FDAMDD : 0.014
Skin Sensitization : 0.257
Carcinogencity : 0.05
Eye Corrosion : 0.014
Eye Irritation : 0.127
Respiratory Toxicity : 0.331
Bioconcentration Factor : 0.367
IGC50 : 2.562
LC50FM : 2.703
LC50DM : 3.394
NR-AR : 0.168
NR-AR-LBD: 0.021
NR-AhR : 0.028
NR-Aromatase : 0.005
NR-ER : 0.085
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.009
SR-ARE : 0.023
SR-ATAD5 : 0.008
SR-HSE : 0.008
SR-MMP : 0.007
SR-p53 : 0.007
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 : 0
EXCRETION
CL : 13.104
t1/2 : 0.763
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