Canonical Smiles : [H+].[H+].[H+].Ccc1=C(C2=Cc3=Nc(=Cc4=Nc(=C(C5=Nc(=C(C5=C([O-])[O-])C)C=C1[N-]2)Cc(=O)[O-])C(C4C)Ccc(=O)[O-])C(=C3C=C)C)C.[Mg+2]
Inchi Key : Uvoxkyyhmdawnk-Uhfffaoysa-L
IUPAC : Magnesium;3-[20-(Carboxylatomethyl)-18-(Dioxidomethylidene)-8-Ethenyl-13-Ethyl-3,7,12,17-Tetramethyl-2,3-Dihydroporphyrin-23-Id-2-Yl]Propanoate;Hydron
Pubchem ID : 123798
Smiles : C=Cc1c(C)c2[nH]c1=Cc1[n-]c(c(=CC)c1C)=Cc1[nH]c(c(=C([O-])[O-])c1C)=C(CC(=O)[O-])c1[nH]c(c(C)c1CCC(=O)[O-])C=2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 591.23
Volume : 607.064
Density : 0.974
nHA : 10
nHD : 3
nRot : 6
nRing : 5
Max Ring : 20
nHet: 10
fChar : -5
nRig : 33
Flexibility : 0.182
Stereo Centers : 0
TPSA : 187.85
logS : -2.52
logP: 1
logD7.4 : 0.33
ABSORPTION
Caco-2 Permeability : -5.767
MDCK Permeability : 0.00000706366
Pgp-inhibitor : 0.008
Pgp-substrate : 0.005
HIA : 0.062
F20% : 0.003
F30% : 0.002
DISTRIBUTION
PPB : 0.995739
VD : 0.494
BBB Penetration : 0.015
Fu : 0.0158988
METABOLISM
CYP 1A2 inhibitor : 0.776
CYP 1A2 substrate : 0.068
CYP 2C19 inhibitor : 0.036
CYP 2C19 substrate : 0.054
CYP 2C9 inhibitor : 0.793
CYP 2C9 substrate : 0.617
CYP 2D6 inhibitor : 0.01
CYP 2D6 substrate : 0.047
CYP 3A4 inhibitor : 0.2
CYP 3A4 substrate : 0.33
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MEDICINAL CHEMISTRY
QED : 0.203
SAscore : 7.105
Fsp : 0.235
MCE-18 : 70
NPscore : 0.284
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.281
H-HT : 1
DILI : 0.993
AMES Toxicity : 0.57
Rat Oral Acute Toxicity : 0.999
FDAMDD : 0.805
Skin Sensitization : 0.959
Carcinogencity : 0.95
Eye Corrosion : 0.003
Eye Irritation : 0.015
Respiratory Toxicity : 0.982
Bioconcentration Factor : -0.282
IGC50 : 4.716
LC50FM : 5.227
LC50DM : 5.631
NR-AR : 0.001
NR-AR-LBD: 0.004
NR-AhR : 0.979
NR-Aromatase : 0.005
NR-ER : 0.03
NR-ER-LBD : 0.714
NR-PPAR-gamma : 0.001
SR-ARE : 0.874
SR-ATAD5 : 0.001
SR-HSE : 0.025
SR-MMP : 0.268
SR-p53 : 0.067
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 : 2
EXCRETION
CL : 2.04
t1/2 : 0.899
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