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Details of : Enicoflavine
Canonical Smiles : C=CC(C=O)C1(CCOC(=O)C1=CN)O
Inchi Key : GBJQPSBGSKNYHV-YVMONPNESA-N
IUPAC : 2-[(3E)-3-(aminomethylidene)-4-hydroxy-2-oxooxan-4-yl]but-3-enal
Pubchem ID : 5281564
Smiles : C=CC(C=O)C1(O)CCOC(=O)C1C=N
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 211.08
Volume : 208.572
Density : 1.012
nHA : 5
nHD : 2
nRot : 4
nRing : 1
Max Ring : 6
nHet: 5
fChar : 0
nRig : 10
Flexibility : 0.4
Stereo Centers : 3
TPSA : 87.45
logS : -1.391
logP: -0.256
logD7.4 : -0.547
ABSORPTION
Caco-2 Permeability : -4.721
MDCK Permeability : 0.0000984422
Pgp-inhibitor : 0
Pgp-substrate : 0.002
HIA : 0.34
F20% : 0.035
F30% : 0.005
DISTRIBUTION
PPB : 0.491751
VD : 0.741
BBB Penetration : 0.962
Fu : 0.64664
METABOLISM
CYP 1A2 inhibitor : 0.01
CYP 1A2 substrate : 0.299
CYP 2C19 inhibitor : 0.022
CYP 2C19 substrate : 0.064
CYP 2C9 inhibitor : 0.007
CYP 2C9 substrate : 0.16
CYP 2D6 inhibitor : 0.003
CYP 2D6 substrate : 0.164
CYP 3A4 inhibitor : 0.035
CYP 3A4 substrate : 0.161
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MEDICINAL CHEMISTRY
QED : 0.295
SAscore : 5.25
Fsp : 0.5
MCE-18 : 22.8
NPscore : 1.507
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.024
H-HT : 0.03
DILI : 0.036
AMES Toxicity : 0.307
Rat Oral Acute Toxicity : 0.04
FDAMDD : 0.051
Skin Sensitization : 0.583
Carcinogencity : 0.057
Eye Corrosion : 0.003
Eye Irritation : 0.334
Respiratory Toxicity : 0.826
Bioconcentration Factor : 0.566
IGC50 : 3.47
LC50FM : 4.976
LC50DM : 4.466
NR-AR : 0.561
NR-AR-LBD: 0.473
NR-AhR : 0.262
NR-Aromatase : 0.374
NR-ER : 0.208
NR-ER-LBD : 0.012
NR-PPAR-gamma : 0.63
SR-ARE : 0.313
SR-ATAD5 : 0.568
SR-HSE : 0.362
SR-MMP : 0.18
SR-p53 : 0.836
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 3
EXCRETION
CL : 5.244
t1/2 : 0.555
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