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Details of : Aspergillomarasmine-A
Canonical Smiles : C(C(C(=O)O)Ncc(C(=O)O)Ncc(C(=O)O)N)C(=O)O
Inchi Key : Xftwunovbchbjr-Uhfffaoysa-N
IUPAC : 2-[[2-[(2-Amino-2-Carboxyethyl)Amino]-2-Carboxyethyl]Amino]Butanedioic Acid
Pubchem ID : 10267199
Smiles : NC(CNC(CNC(CC(=O)O)C(=O)O)C(=O)O)C(=O)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 307.1
Volume : 274.283
Density : 1.12
nHA : 11
nHD : 8
nRot : 11
nRing : 0
Max Ring : 0
nHet: 11
fChar : 0
nRig : 4
Flexibility : 2.75
Stereo Centers : 3
TPSA : 199.28
logS : -2.156
logP: -5.945
logD7.4 : -0.406
ABSORPTION
Caco-2 Permeability : -6.997
MDCK Permeability : 0.000962633
Pgp-inhibitor : 0
Pgp-substrate : 0.01
HIA : 0.139
F20% : 0.001
F30% : 0.008
DISTRIBUTION
PPB : 0.0951212
VD : 0.742
BBB Penetration : 0.062
Fu : 0.759798
METABOLISM
CYP 1A2 inhibitor : 0
CYP 1A2 substrate : 0.003
CYP 2C19 inhibitor : 0.028
CYP 2C19 substrate : 0.023
CYP 2C9 inhibitor : 0.008
CYP 2C9 substrate : 0.147
CYP 2D6 inhibitor : 0.001
CYP 2D6 substrate : 0.117
CYP 3A4 inhibitor : 0.004
CYP 3A4 substrate : 0
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MEDICINAL CHEMISTRY
QED : 0.204
SAscore : 3.42
Fsp : 0.6
MCE-18 : 7
NPscore : 0.504
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.007
H-HT : 0.041
DILI : 0.009
AMES Toxicity : 0.013
Rat Oral Acute Toxicity : 0.006
FDAMDD : 0.007
Skin Sensitization : 0.247
Carcinogencity : 0.067
Eye Corrosion : 0.003
Eye Irritation : 0.115
Respiratory Toxicity : 0.102
Bioconcentration Factor : -0.342
IGC50 : 2.538
LC50FM : 4.102
LC50DM : 3.485
NR-AR : 0.009
NR-AR-LBD: 0.005
NR-AhR : 0.005
NR-Aromatase : 0
NR-ER : 0.109
NR-ER-LBD : 0.123
NR-PPAR-gamma : 0.003
SR-ARE : 0.018
SR-ATAD5 : 0.006
SR-HSE : 0.002
SR-MMP : 0.004
SR-p53 : 0.147
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 2.4
t1/2 : 0.693
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