Canonical Smiles : C1=CC(=CC=C1CC(C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)CNC(=O)CN)O
Inchi Key : FJPHHBGPPJXISY-UHFFFAOYSA-N
IUPAC : 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Pubchem ID : 3705436
Smiles : N=C(N)NCCCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)CNC(=O)CN)C(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 451.22
Volume : 437.251
Density : 1.032
nHA : 13
nHD : 11
nRot : 17
nRing : 1
Max Ring : 6
nHet: 13
fChar : 0
nRig : 11
Flexibility : 1.545
Stereo Centers : 2
TPSA : 232.75
logS : -2.17
logP: -2.842
logD7.4 : -1.423
ABSORPTION
Caco-2 Permeability : -7.129
MDCK Permeability : 0.000037081
Pgp-inhibitor : 0
Pgp-substrate : 0.065
HIA : 0.912
F20% : 1
F30% : 0.998
DISTRIBUTION
PPB : 0.131884
VD : 0.405
BBB Penetration : 0.087
Fu : 0.735193
METABOLISM
CYP 1A2 inhibitor : 0
CYP 1A2 substrate : 0.017
CYP 2C19 inhibitor : 0.037
CYP 2C19 substrate : 0.033
CYP 2C9 inhibitor : 0.172
CYP 2C9 substrate : 0.153
CYP 2D6 inhibitor : 0
CYP 2D6 substrate : 0.184
CYP 3A4 inhibitor : 0.004
CYP 3A4 substrate : 0.004
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MEDICINAL CHEMISTRY
QED : 0.086
SAscore : 3.151
Fsp : 0.421
MCE-18 : 24
NPscore : 0.124
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.067
H-HT : 0.043
DILI : 0.01
AMES Toxicity : 0.013
Rat Oral Acute Toxicity : 0.073
FDAMDD : 0.012
Skin Sensitization : 0.186
Carcinogencity : 0.03
Eye Corrosion : 0.003
Eye Irritation : 0.015
Respiratory Toxicity : 0.06
Bioconcentration Factor : -0.165
IGC50 : 2.046
LC50FM : 3.399
LC50DM : 3.941
NR-AR : 0.042
NR-AR-LBD: 0.002
NR-AhR : 0.012
NR-Aromatase : 0.004
NR-ER : 0.161
NR-ER-LBD : 0.047
NR-PPAR-gamma : 0.003
SR-ARE : 0.072
SR-ATAD5 : 0.004
SR-HSE : 0.002
SR-MMP : 0.007
SR-p53 : 0.018
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 1.579
t1/2 : 0.82
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