Canonical Smiles : C1C(C(=O)C2=Cc=Cc=C2O1)C3=Cc=Cc=C3
Inchi Key : Rtrzohklismnrd-Uhfffaoysa-N
IUPAC : 3-Phenyl-2,3-Dihydrochromen-4-One
Pubchem ID : 160767
Smiles : O=C1c2ccccc2OCC1c1ccccc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 224.08
Volume : 241.452
Density : 0.928
nHA : 2
nHD : 0
nRot : 1
nRing : 3
Max Ring : 10
nHet: 2
fChar : 0
nRig : 18
Flexibility : 0.056
Stereo Centers : 1
TPSA : 26.3
logS : -4.28
logP: 3.246
logD7.4 : 2.841
ABSORPTION
Caco-2 Permeability : -4.674
MDCK Permeability : 0.0000219672
Pgp-inhibitor : 0.156
Pgp-substrate : 0.001
HIA : 0.003
F20% : 0.686
F30% : 0.506
DISTRIBUTION
PPB : 0.976837
VD : 0.842
BBB Penetration : 0.457
Fu : 0.0192542
METABOLISM
CYP 1A2 inhibitor : 0.938
CYP 1A2 substrate : 0.854
CYP 2C19 inhibitor : 0.954
CYP 2C19 substrate : 0.366
CYP 2C9 inhibitor : 0.807
CYP 2C9 substrate : 0.521
CYP 2D6 inhibitor : 0.171
CYP 2D6 substrate : 0.788
CYP 3A4 inhibitor : 0.491
CYP 3A4 substrate : 0.405
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MEDICINAL CHEMISTRY
QED : 0.744
SAscore : 2.349
Fsp : 0.133
MCE-18 : 45.294
NPscore : 0.687
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 : 0.029
H-HT : 0.176
DILI : 0.823
AMES Toxicity : 0.866
Rat Oral Acute Toxicity : 0.821
FDAMDD : 0.045
Skin Sensitization : 0.137
Carcinogencity : 0.65
Eye Corrosion : 0.004
Eye Irritation : 0.223
Respiratory Toxicity : 0.029
Bioconcentration Factor : 2.025
IGC50 : 4.59
LC50FM : 6.212
LC50DM : 6.2
NR-AR : 0.177
NR-AR-LBD: 0.057
NR-AhR : 0.926
NR-Aromatase : 0.036
NR-ER : 0.629
NR-ER-LBD : 0.014
NR-PPAR-gamma : 0.012
SR-ARE : 0.271
SR-ATAD5 : 0.464
SR-HSE : 0.118
SR-MMP : 0.249
SR-p53 : 0.087
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 : 2.932
t1/2 : 0.139
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