Canonical Smiles : COC1=C(C=CC2=C1OC(=O)C3=C2OC4=C3C=CC(=C4)O)O
Inchi Key : GGODGVBBKDNZEL-UHFFFAOYSA-N
IUPAC : 3,9-dihydroxy-4-methoxy-[1]benzofuro[3,2-c]chromen-6-one
Pubchem ID : 12135223
Smiles : COc1c(O)ccc2c1oc(=O)c1c3ccc(O)cc3oc21
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 298.05
Volume : 282.716
Density : 1.054
nHA : 6
nHD : 2
nRot : 1
nRing : 4
Max Ring : 17
nHet: 6
fChar : 0
nRig : 21
Flexibility : 0.048
Stereo Centers : 0
TPSA : 93.04
logS : -4.335
logP: 2.867
logD7.4 : 2.806
ABSORPTION
Caco-2 Permeability : -4.938
MDCK Permeability : 0.0000268786
Pgp-inhibitor : 0.014
Pgp-substrate : 0.11
HIA : 0.023
F20% : 0.012
F30% : 0.878
DISTRIBUTION
PPB : 0.882636
VD : 0.74
BBB Penetration : 0.008
Fu : 0.171324
METABOLISM
CYP 1A2 inhibitor : 0.984
CYP 1A2 substrate : 0.866
CYP 2C19 inhibitor : 0.295
CYP 2C19 substrate : 0.069
CYP 2C9 inhibitor : 0.62
CYP 2C9 substrate : 0.933
CYP 2D6 inhibitor : 0.511
CYP 2D6 substrate : 0.618
CYP 3A4 inhibitor : 0.456
CYP 3A4 substrate : 0.106
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MEDICINAL CHEMISTRY
QED : 0.524
SAscore : 2.633
Fsp : 0.062
MCE-18 : 22
NPscore : 1.517
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.003
H-HT : 0.939
DILI : 0.988
AMES Toxicity : 0.459
Rat Oral Acute Toxicity : 0.451
FDAMDD : 0.829
Skin Sensitization : 0.754
Carcinogencity : 0.716
Eye Corrosion : 0.006
Eye Irritation : 0.67
Respiratory Toxicity : 0.26
Bioconcentration Factor : 1.201
IGC50 : 4.242
LC50FM : 5.017
LC50DM : 5.304
NR-AR : 0.038
NR-AR-LBD: 0.076
NR-AhR : 0.975
NR-Aromatase : 0.899
NR-ER : 0.646
NR-ER-LBD : 0.876
NR-PPAR-gamma : 0.945
SR-ARE : 0.897
SR-ATAD5 : 0.714
SR-HSE : 0.211
SR-MMP : 0.943
SR-p53 : 0.937
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 4
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 4
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 8.518
t1/2 : 0.786
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