Canonical Smiles : CC1(C2=CC=CC=C2C(=O)C3=C1C4=CC=CC=C4C=C3)O
Inchi Key : MQEFUMUDBDZXHE-UHFFFAOYSA-N
IUPAC : 12-hydroxy-12-methylbenzo[a]anthracen-7-one
Pubchem ID : 86581
Smiles : CC1(C2=CC=CC=C2C(=O)C3=C1C4=CC=CC=C4C=C3)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 274.1
Volume : 296.807
Density : 0.923
nHA : 2
nHD : 1
nRot : 0
nRing : 4
Max Ring : 18
nHet: 2
fChar : 0
nRig : 22
Flexibility : 0
Stereo Centers : 1
TPSA : 37.3
logS : -4.608
logP: 3.41
logD7.4 : 3.053
ABSORPTION
Caco-2 Permeability : -4.782
MDCK Permeability : 0.0000210697
Pgp-inhibitor : 0.072
Pgp-substrate : 0.006
HIA : 0.004
F20% : 0.284
F30% : 0.883
DISTRIBUTION
PPB : 0.977256
VD : 0.698
BBB Penetration : 0.137
Fu : 0.0148496
METABOLISM
CYP 1A2 inhibitor : 0.931
CYP 1A2 substrate : 0.505
CYP 2C19 inhibitor : 0.766
CYP 2C19 substrate : 0.354
CYP 2C9 inhibitor : 0.6
CYP 2C9 substrate : 0.59
CYP 2D6 inhibitor : 0.194
CYP 2D6 substrate : 0.27
CYP 3A4 inhibitor : 0.3
CYP 3A4 substrate : 0.585
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MEDICINAL CHEMISTRY
QED : 0.679
SAscore : 2.651
Fsp : 0.105
MCE-18 : 68.095
NPscore : 0.628
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.033
H-HT : 0.061
DILI : 0.687
AMES Toxicity : 0.798
Rat Oral Acute Toxicity : 0.091
FDAMDD : 0.743
Skin Sensitization : 0.217
Carcinogencity : 0.887
Eye Corrosion : 0.003
Eye Irritation : 0.281
Respiratory Toxicity : 0.254
Bioconcentration Factor : 1.965
IGC50 : 4.576
LC50FM : 5.37
LC50DM : 4.543
NR-AR : 0.115
NR-AR-LBD: 0.203
NR-AhR : 0.821
NR-Aromatase : 0.894
NR-ER : 0.892
NR-ER-LBD : 0.878
NR-PPAR-gamma : 0.599
SR-ARE : 0.839
SR-ATAD5 : 0.371
SR-HSE : 0.012
SR-MMP : 0.928
SR-p53 : 0.543
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 0.853
t1/2 : 0.16
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