Canonical Smiles : C(Cc(C(=O)O)N)Cn=C(N)N
Inchi Key : Odksfydxxfifqn-Uhfffaoysa-N
IUPAC : 2-Amino-5-(Diaminomethylideneamino)Pentanoic Acid
Pubchem ID : 232
Smiles : N=C(N)NCCCC(N)C(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 174.11
Volume : 168.627
Density : 1.033
nHA : 6
nHD : 7
nRot : 6
nRing : 0
Max Ring : 0
nHet: 6
fChar : 0
nRig : 2
Flexibility : 3
Stereo Centers : 1
TPSA : 125.22
logS : -1.47
logP: -3.857
logD7.4 : -1.455
ABSORPTION
Caco-2 Permeability : -6.474
MDCK Permeability : 0.00330461
Pgp-inhibitor : 0.001
Pgp-substrate : 0.676
HIA : 0.031
F20% : 0.004
F30% : 0.052
DISTRIBUTION
PPB : 0.0643546
VD : 0.62
BBB Penetration : 0.509
Fu : 0.91962
METABOLISM
CYP 1A2 inhibitor : 0.005
CYP 1A2 substrate : 0.03
CYP 2C19 inhibitor : 0.029
CYP 2C19 substrate : 0.052
CYP 2C9 inhibitor : 0.015
CYP 2C9 substrate : 0.055
CYP 2D6 inhibitor : 0.015
CYP 2D6 substrate : 0.286
CYP 3A4 inhibitor : 0.003
CYP 3A4 substrate : 0.01
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MEDICINAL CHEMISTRY
QED : 0.2
SAscore : 2.774
Fsp : 0.667
MCE-18 : 3
NPscore : 1.021
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 : 0.075
H-HT : 0.029
DILI : 0.01
AMES Toxicity : 0.079
Rat Oral Acute Toxicity : 0.083
FDAMDD : 0.016
Skin Sensitization : 0.259
Carcinogencity : 0.045
Eye Corrosion : 0.003
Eye Irritation : 0.028
Respiratory Toxicity : 0.367
Bioconcentration Factor : -0.15
IGC50 : 2.245
LC50FM : 2.865
LC50DM : 3.267
NR-AR : 0.013
NR-AR-LBD: 0.001
NR-AhR : 0.009
NR-Aromatase : 0.003
NR-ER : 0.085
NR-ER-LBD : 0.011
NR-PPAR-gamma : 0.003
SR-ARE : 0.066
SR-ATAD5 : 0.004
SR-HSE : 0.004
SR-MMP : 0.003
SR-p53 : 0.005
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 : 7.126
t1/2 : 0.636
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