Canonical Smiles : Coc1=Cc(=Cc(=C1)C2=C(C(=O)C3=C(O2)C4=C(C=C3)Oc=C4)Oc)Oc
Inchi Key : Rstrbtnsrvargb-Uhfffaoysa-N
IUPAC : 2-(3,5-Dimethoxyphenyl)-3-Methoxyfuro[2,3-H]Chromen-4-One
Pubchem ID : 12135221
Smiles : COc1cc(OC)cc(-c2oc3c(ccc4occc43)c(=O)c2OC)c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 352.09
Volume : 349.264
Density : 1.008
nHA : 6
nHD : 0
nRot : 4
nRing : 4
Max Ring : 13
nHet: 6
fChar : 0
nRig : 22
Flexibility : 0.182
Stereo Centers : 0
TPSA : 71.04
logS : -5.798
logP: 4.155
logD7.4 : 3.163
ABSORPTION
Caco-2 Permeability : -4.728
MDCK Permeability : 0.0000511043
Pgp-inhibitor : 0.999
Pgp-substrate : 0
HIA : 0.008
F20% : 0.002
F30% : 0.008
DISTRIBUTION
PPB : 0.802117
VD : 0.616
BBB Penetration : 0.019
Fu : 0.171945
METABOLISM
CYP 1A2 inhibitor : 0.941
CYP 1A2 substrate : 0.951
CYP 2C19 inhibitor : 0.9
CYP 2C19 substrate : 0.233
CYP 2C9 inhibitor : 0.827
CYP 2C9 substrate : 0.934
CYP 2D6 inhibitor : 0.525
CYP 2D6 substrate : 0.932
CYP 3A4 inhibitor : 0.871
CYP 3A4 substrate : 0.209
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MEDICINAL CHEMISTRY
QED : 0.547
SAscore : 2.492
Fsp : 0.15
MCE-18 : 22
NPscore : 0.82
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 : 0.033
H-HT : 0.318
DILI : 0.978
AMES Toxicity : 0.289
Rat Oral Acute Toxicity : 0.437
FDAMDD : 0.554
Skin Sensitization : 0.098
Carcinogencity : 0.173
Eye Corrosion : 0.003
Eye Irritation : 0.245
Respiratory Toxicity : 0.793
Bioconcentration Factor : 2.078
IGC50 : 4.568
LC50FM : 6.765
LC50DM : 6.323
NR-AR : 0.038
NR-AR-LBD: 0.025
NR-AhR : 0.943
NR-Aromatase : 0.869
NR-ER : 0.235
NR-ER-LBD : 0.054
NR-PPAR-gamma : 0.074
SR-ARE : 0.873
SR-ATAD5 : 0.83
SR-HSE : 0.017
SR-MMP : 0.454
SR-p53 : 0.882
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 : 1
EXCRETION
CL : 5.863
t1/2 : 0.326
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