Canonical Smiles : C1C2C(C3=CC=CC=C3O1)OC4=CC=CC=C24
Inchi Key : LZEPVVDVBJUKSG-UHFFFAOYSA-N
IUPAC : 6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene
Pubchem ID : 6451349
Smiles : c1ccc2c(c1)OC1c3ccccc3OCC21
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 224.08
Volume : 235.532
Density : 0.951
nHA : 2
nHD : 0
nRot : 0
nRing : 4
Max Ring : 17
nHet: 2
fChar : 0
nRig : 20
Flexibility : 0
Stereo Centers : 2
TPSA : 18.46
logS : -3.814
logP: 3.422
logD7.4 : 3.556
ABSORPTION
Caco-2 Permeability : -4.857
MDCK Permeability : 0.0000218335
Pgp-inhibitor : 0.746
Pgp-substrate : 0
HIA : 0.003
F20% : 0.016
F30% : 0.02
DISTRIBUTION
PPB : 0.979744
VD : 1.116
BBB Penetration : 0.356
Fu : 0.0218097
METABOLISM
CYP 1A2 inhibitor : 0.819
CYP 1A2 substrate : 0.942
CYP 2C19 inhibitor : 0.964
CYP 2C19 substrate : 0.872
CYP 2C9 inhibitor : 0.784
CYP 2C9 substrate : 0.81
CYP 2D6 inhibitor : 0.286
CYP 2D6 substrate : 0.914
CYP 3A4 inhibitor : 0.546
CYP 3A4 substrate : 0.677
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MEDICINAL CHEMISTRY
QED : 0.683
SAscore : 2.867
Fsp : 0.2
MCE-18 : 60
NPscore : 1.377
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.051
H-HT : 0.111
DILI : 0.498
AMES Toxicity : 0.921
Rat Oral Acute Toxicity : 0.322
FDAMDD : 0.151
Skin Sensitization : 0.326
Carcinogencity : 0.715
Eye Corrosion : 0.004
Eye Irritation : 0.735
Respiratory Toxicity : 0.107
Bioconcentration Factor : 2.67
IGC50 : 4.502
LC50FM : 6.662
LC50DM : 6.666
NR-AR : 0.062
NR-AR-LBD: 0.09
NR-AhR : 0.88
NR-Aromatase : 0.874
NR-ER : 0.174
NR-ER-LBD : 0.085
NR-PPAR-gamma : 0.008
SR-ARE : 0.101
SR-ATAD5 : 0.398
SR-HSE : 0.468
SR-MMP : 0.594
SR-p53 : 0.563
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 : 5.385
t1/2 : 0.132
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