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Details of : Aspergillomarasmine-B
Canonical Smiles : C(C(C(=O)O)NCC(C(=O)O)NCC(=O)O)C(=O)O
Inchi Key : FZCSTZYAHCUGEM-CRCLSJGQSA-N
IUPAC : (2S)-2-[[(2R)-2-carboxy-2-(carboxymethylamino)ethyl]amino]butanedioic acid
Pubchem ID : 3083795
Smiles : O=C(O)CNC(CNC(CC(=O)O)C(=O)O)C(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 278.08
Volume : 245.99
Density : 1.13
nHA : 10
nHD : 6
nRot : 10
nRing : 0
Max Ring : 0
nHet: 10
fChar : 0
nRig : 4
Flexibility : 2.5
Stereo Centers : 2
TPSA : 173.26
logS : -2.011
logP: -4.974
logD7.4 : 0.395
ABSORPTION
Caco-2 Permeability : -6.706
MDCK Permeability : 0.000217875
Pgp-inhibitor : 0
Pgp-substrate : 0.004
HIA : 0.589
F20% : 0.008
F30% : 0.031
DISTRIBUTION
PPB : 0.131763
VD : 0.751
BBB Penetration : 0.057
Fu : 0.723908
METABOLISM
CYP 1A2 inhibitor : 0
CYP 1A2 substrate : 0.006
CYP 2C19 inhibitor : 0.03
CYP 2C19 substrate : 0.024
CYP 2C9 inhibitor : 0.008
CYP 2C9 substrate : 0.57
CYP 2D6 inhibitor : 0.002
CYP 2D6 substrate : 0.112
CYP 3A4 inhibitor : 0.005
CYP 3A4 substrate : 0
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MEDICINAL CHEMISTRY
QED : 0.253
SAscore : 3.103
Fsp : 0.556
MCE-18 : 6
NPscore : 0.281
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.006
H-HT : 0.067
DILI : 0.034
AMES Toxicity : 0.01
Rat Oral Acute Toxicity : 0.004
FDAMDD : 0.011
Skin Sensitization : 0.277
Carcinogencity : 0.085
Eye Corrosion : 0.56
Eye Irritation : 0.221
Respiratory Toxicity : 0.123
Bioconcentration Factor : -0.254
IGC50 : 2.385
LC50FM : 4.143
LC50DM : 3.549
NR-AR : 0.012
NR-AR-LBD: 0.009
NR-AhR : 0.011
NR-Aromatase : 0
NR-ER : 0.095
NR-ER-LBD : 0.29
NR-PPAR-gamma : 0.004
SR-ARE : 0.028
SR-ATAD5 : 0.007
SR-HSE : 0.005
SR-MMP : 0.008
SR-p53 : 0.168
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 : 1.953
t1/2 : 0.768
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