Canonical Smiles : C1=Cc2=C(C=C1O)C(=O)Oc3=C2C=Cc(=C3)O
Inchi Key : Riupldufzcxchm-Uhfffaoysa-N
IUPAC : 3,8-Dihydroxybenzo[C]Chromen-6-One
Pubchem ID : 5488186
Smiles : O=c1oc2cc(O)ccc2c2ccc(O)cc12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 228.04
Volume : 224.441
Density : 1.016
nHA : 4
nHD : 2
nRot : 0
nRing : 3
Max Ring : 14
nHet: 4
fChar : 0
nRig : 17
Flexibility : 0
Stereo Centers : 0
TPSA : 70.67
logS : -3.425
logP: 2.372
logD7.4 : 2.697
ABSORPTION
Caco-2 Permeability : -4.757
MDCK Permeability : 0.0000123229
Pgp-inhibitor : 0.004
Pgp-substrate : 0.984
HIA : 0.059
F20% : 0.934
F30% : 0.999
DISTRIBUTION
PPB : 0.925683
VD : 0.564
BBB Penetration : 0.029
Fu : 0.0801444
METABOLISM
CYP 1A2 inhibitor : 0.987
CYP 1A2 substrate : 0.166
CYP 2C19 inhibitor : 0.339
CYP 2C19 substrate : 0.061
CYP 2C9 inhibitor : 0.293
CYP 2C9 substrate : 0.958
CYP 2D6 inhibitor : 0.756
CYP 2D6 substrate : 0.885
CYP 3A4 inhibitor : 0.841
CYP 3A4 substrate : 0.11
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MEDICINAL CHEMISTRY
QED : 0.457
SAscore : 2.123
Fsp : 0
MCE-18 : 16
NPscore : 0.667
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.048
H-HT : 0.275
DILI : 0.957
AMES Toxicity : 0.087
Rat Oral Acute Toxicity : 0.192
FDAMDD : 0.916
Skin Sensitization : 0.93
Carcinogencity : 0.607
Eye Corrosion : 0.12
Eye Irritation : 0.982
Respiratory Toxicity : 0.261
Bioconcentration Factor : 0.963
IGC50 : 4.777
LC50FM : 4.89
LC50DM : 5.129
NR-AR : 0.075
NR-AR-LBD: 0.283
NR-AhR : 0.967
NR-Aromatase : 0.51
NR-ER : 0.959
NR-ER-LBD : 0.971
NR-PPAR-gamma : 0.169
SR-ARE : 0.937
SR-ATAD5 : 0.867
SR-HSE : 0.892
SR-MMP : 0.973
SR-p53 : 0.91
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 4
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 9.48
t1/2 : 0.789
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