Canonical Smiles : CC(=CCC1=C2C=CC(=O)OC2=C(C3=C1C=CO3)OC)C
Inchi Key : IJGVCIJASVIUAA-UHFFFAOYSA-N
IUPAC : 9-methoxy-4-(3-methylbut-2-enyl)furo[3,2-g]chromen-7-one
Pubchem ID : 625070
Smiles : CC(=CCC1=C2C=CC(=O)OC2=C(C3=C1C=CO3)OC)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 284.1
Volume : 293.625
Density : 0.968
nHA : 4
nHD : 0
nRot : 3
nRing : 3
Max Ring : 13
nHet: 4
fChar : 0
nRig : 17
Flexibility : 0.176
Stereo Centers : 0
TPSA : 52.58
logS : -5.309
logP: 4.113
logD7.4 : 3.4
ABSORPTION
Caco-2 Permeability : -4.755
MDCK Permeability : 0.0000214154
Pgp-inhibitor : 0.004
Pgp-substrate : 0.026
HIA : 0.019
F20% : 0.005
F30% : 0.172
DISTRIBUTION
PPB : 0.766565
VD : 1.2
BBB Penetration : 0.014
Fu : 0.155201
METABOLISM
CYP 1A2 inhibitor : 0.964
CYP 1A2 substrate : 0.748
CYP 2C19 inhibitor : 0.936
CYP 2C19 substrate : 0.184
CYP 2C9 inhibitor : 0.804
CYP 2C9 substrate : 0.814
CYP 2D6 inhibitor : 0.64
CYP 2D6 substrate : 0.584
CYP 3A4 inhibitor : 0.603
CYP 3A4 substrate : 0.188
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MEDICINAL CHEMISTRY
QED : 0.537
SAscore : 2.868
Fsp : 0.235
MCE-18 : 17
NPscore : 1.819
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.022
H-HT : 0.926
DILI : 0.958
AMES Toxicity : 0.111
Rat Oral Acute Toxicity : 0.37
FDAMDD : 0.089
Skin Sensitization : 0.193
Carcinogencity : 0.827
Eye Corrosion : 0.003
Eye Irritation : 0.061
Respiratory Toxicity : 0.949
Bioconcentration Factor : 2.271
IGC50 : 3.329
LC50FM : 5.084
LC50DM : 5.87
NR-AR : 0.268
NR-AR-LBD: 0.006
NR-AhR : 0.943
NR-Aromatase : 0.827
NR-ER : 0.141
NR-ER-LBD : 0.083
NR-PPAR-gamma : 0.163
SR-ARE : 0.18
SR-ATAD5 : 0.019
SR-HSE : 0.057
SR-MMP : 0.373
SR-p53 : 0.485
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 : 14.09
t1/2 : 0.379
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