Canonical Smiles : Cc(=Ccoc1=C(C2=C(C=C1)C(=O)C(=Co2)C3=Cc=C(C=C3)Oc)Oc)C
Inchi Key : Ufwivsmnkniqmw-Uhfffaoysa-N
IUPAC : 8-Methoxy-3-(4-Methoxyphenyl)-7-(3-Methylbut-2-Enoxy)Chromen-4-One
Pubchem ID : 11588678
Smiles : COc1ccc(-c2coc3c(OC)c(OCC=C(C)C)ccc3c2=O)cc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 366.15
Volume : 383.622
Density : 0.954
nHA : 5
nHD : 0
nRot : 6
nRing : 3
Max Ring : 10
nHet: 5
fChar : 0
nRig : 19
Flexibility : 0.316
Stereo Centers : 0
TPSA : 57.9
logS : -4.963
logP: 4.771
logD7.4 : 3.71
ABSORPTION
Caco-2 Permeability : -4.588
MDCK Permeability : 0.0000221842
Pgp-inhibitor : 0.929
Pgp-substrate : 0.002
HIA : 0.005
F20% : 0.003
F30% : 0.033
DISTRIBUTION
PPB : 0.858812
VD : 0.466
BBB Penetration : 0.023
Fu : 0.121567
METABOLISM
CYP 1A2 inhibitor : 0.769
CYP 1A2 substrate : 0.757
CYP 2C19 inhibitor : 0.868
CYP 2C19 substrate : 0.082
CYP 2C9 inhibitor : 0.894
CYP 2C9 substrate : 0.922
CYP 2D6 inhibitor : 0.256
CYP 2D6 substrate : 0.91
CYP 3A4 inhibitor : 0.44
CYP 3A4 substrate : 0.385
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MEDICINAL CHEMISTRY
QED : 0.585
SAscore : 2.393
Fsp : 0.227
MCE-18 : 18
NPscore : 0.89
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.119
H-HT : 0.823
DILI : 0.906
AMES Toxicity : 0.38
Rat Oral Acute Toxicity : 0.05
FDAMDD : 0.029
Skin Sensitization : 0.326
Carcinogencity : 0.255
Eye Corrosion : 0.003
Eye Irritation : 0.056
Respiratory Toxicity : 0.326
Bioconcentration Factor : 2.465
IGC50 : 4.446
LC50FM : 7.022
LC50DM : 6.815
NR-AR : 0.174
NR-AR-LBD: 0.018
NR-AhR : 0.873
NR-Aromatase : 0.795
NR-ER : 0.535
NR-ER-LBD : 0.767
NR-PPAR-gamma : 0.009
SR-ARE : 0.864
SR-ATAD5 : 0.816
SR-HSE : 0.097
SR-MMP : 0.681
SR-p53 : 0.653
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 7.34
t1/2 : 0.124
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