Canonical Smiles : C1=Cc=C2C(=C1)C3=Cc=Cc=C3C(=O)C2=O
Inchi Key : Yyvyapxyzvydhn-Uhfffaoysa-N
IUPAC : Phenanthrene-9,10-Dione
Pubchem ID : 6763
Smiles : O=C1C(=O)c2ccccc2-c2ccccc21
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 208.05
Volume : 221.52
Density : 0.939
nHA : 2
nHD : 0
nRot : 0
nRing : 3
Max Ring : 14
nHet: 2
fChar : 0
nRig : 18
Flexibility : 0
Stereo Centers : 0
TPSA : 34.14
logS : -4.753
logP: 2.784
logD7.4 : 2.778
ABSORPTION
Caco-2 Permeability : -4.579
MDCK Permeability : 0.0000205191
Pgp-inhibitor : 0.041
Pgp-substrate : 0
HIA : 0.004
F20% : 0.048
F30% : 0.977
DISTRIBUTION
PPB : 0.9988
VD : 0.595
BBB Penetration : 0.088
Fu : 0.0102352
METABOLISM
CYP 1A2 inhibitor : 0.98
CYP 1A2 substrate : 0.146
CYP 2C19 inhibitor : 0.758
CYP 2C19 substrate : 0.067
CYP 2C9 inhibitor : 0.6
CYP 2C9 substrate : 0.684
CYP 2D6 inhibitor : 0.069
CYP 2D6 substrate : 0.251
CYP 3A4 inhibitor : 0.117
CYP 3A4 substrate : 0.151
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MEDICINAL CHEMISTRY
QED : 0.624
SAscore : 1.477
Fsp : 0
MCE-18 : 30
NPscore : 0.075
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 2
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.037
H-HT : 0.068
DILI : 0.881
AMES Toxicity : 0.793
Rat Oral Acute Toxicity : 0.084
FDAMDD : 0.128
Skin Sensitization : 0.568
Carcinogencity : 0.854
Eye Corrosion : 0.019
Eye Irritation : 0.993
Respiratory Toxicity : 0.053
Bioconcentration Factor : 2.033
IGC50 : 5.301
LC50FM : 6.232
LC50DM : 6.457
NR-AR : 0.442
NR-AR-LBD: 0.097
NR-AhR : 0.972
NR-Aromatase : 0.525
NR-ER : 0.895
NR-ER-LBD : 0.486
NR-PPAR-gamma : 0.07
SR-ARE : 0.937
SR-ATAD5 : 0.804
SR-HSE : 0.004
SR-MMP : 0.747
SR-p53 : 0.66
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 4
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 2.107
t1/2 : 0.112
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