Canonical Smiles : Coc1=C(Oc2=C3C=Coc3=C(C=C2C1=O)O)C4=Cc=Cc=C4
Inchi Key : Siusulokkluucb-Uhfffaoysa-N
IUPAC : 6-Hydroxy-3-Methoxy-2-Phenylfuro[2,3-H]Chromen-4-One
Pubchem ID : 12135222
Smiles : COc1c(-c2ccccc2)oc2c(cc(O)c3occc32)c1=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 308.07
Volume : 305.881
Density : 1.007
nHA : 5
nHD : 1
nRot : 2
nRing : 4
Max Ring : 13
nHet: 5
fChar : 0
nRig : 22
Flexibility : 0.091
Stereo Centers : 0
TPSA : 72.81
logS : -4.008
logP: 3.705
logD7.4 : 2.978
ABSORPTION
Caco-2 Permeability : -4.888
MDCK Permeability : 0.0000259959
Pgp-inhibitor : 0.989
Pgp-substrate : 0.001
HIA : 0.008
F20% : 0.002
F30% : 0.019
DISTRIBUTION
PPB : 0.911321
VD : 0.456
BBB Penetration : 0.017
Fu : 0.0881037
METABOLISM
CYP 1A2 inhibitor : 0.96
CYP 1A2 substrate : 0.565
CYP 2C19 inhibitor : 0.841
CYP 2C19 substrate : 0.07
CYP 2C9 inhibitor : 0.814
CYP 2C9 substrate : 0.767
CYP 2D6 inhibitor : 0.472
CYP 2D6 substrate : 0.275
CYP 3A4 inhibitor : 0.616
CYP 3A4 substrate : 0.126
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MEDICINAL CHEMISTRY
QED : 0.607
SAscore : 2.532
Fsp : 0.056
MCE-18 : 21
NPscore : 1.28
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 : 0.008
H-HT : 0.355
DILI : 0.987
AMES Toxicity : 0.516
Rat Oral Acute Toxicity : 0.504
FDAMDD : 0.18
Skin Sensitization : 0.304
Carcinogencity : 0.728
Eye Corrosion : 0.003
Eye Irritation : 0.457
Respiratory Toxicity : 0.777
Bioconcentration Factor : 1.594
IGC50 : 4.215
LC50FM : 6.192
LC50DM : 5.483
NR-AR : 0.072
NR-AR-LBD: 0.112
NR-AhR : 0.962
NR-Aromatase : 0.905
NR-ER : 0.454
NR-ER-LBD : 0.623
NR-PPAR-gamma : 0.929
SR-ARE : 0.875
SR-ATAD5 : 0.797
SR-HSE : 0.097
SR-MMP : 0.858
SR-p53 : 0.866
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 4.74
t1/2 : 0.635
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