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Details of : Excavacoumarin A
Canonical Smiles : Cc1Cc(Oc1=O)Cc2(C(O2)Coc3=Cc4=C(C=C3)C=Cc(=O)O4)C
Inchi Key : Zynjpqsbkxrlpc-Uhfffaoysa-N
IUPAC : 7-[[3-Methyl-3-[(4-Methyl-5-Oxooxolan-2-Yl)Methyl]Oxiran-2-Yl]Methoxy]Chromen-2-One
Pubchem ID : 15871350
Smiles : CC1CC(CC2(C)OC2COc2ccc3ccc(=O)oc3c2)OC1=O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 344.13
Volume : 339.877
Density : 1.013
nHA : 6
nHD : 0
nRot : 5
nRing : 4
Max Ring : 10
nHet: 6
fChar : 0
nRig : 21
Flexibility : 0.238
Stereo Centers : 4
TPSA : 78.27
logS : -3.67
logP: 2.505
logD7.4 : 2.274
ABSORPTION
Caco-2 Permeability : -4.746
MDCK Permeability : 0.0000327371
Pgp-inhibitor : 0.986
Pgp-substrate : 0.001
HIA : 0.004
F20% : 0.03
F30% : 0.992
DISTRIBUTION
PPB : 0.918303
VD : 1.463
BBB Penetration : 0.127
Fu : 0.0845406
METABOLISM
CYP 1A2 inhibitor : 0.301
CYP 1A2 substrate : 0.781
CYP 2C19 inhibitor : 0.397
CYP 2C19 substrate : 0.757
CYP 2C9 inhibitor : 0.261
CYP 2C9 substrate : 0.283
CYP 2D6 inhibitor : 0.139
CYP 2D6 substrate : 0.856
CYP 3A4 inhibitor : 0.456
CYP 3A4 substrate : 0.46
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MEDICINAL CHEMISTRY
QED : 0.471
SAscore : 4.131
Fsp : 0.474
MCE-18 : 77.214
NPscore : 1.967
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.162
H-HT : 0.551
DILI : 0.859
AMES Toxicity : 0.278
Rat Oral Acute Toxicity : 0.168
FDAMDD : 0.896
Skin Sensitization : 0.644
Carcinogencity : 0.921
Eye Corrosion : 0.003
Eye Irritation : 0.064
Respiratory Toxicity : 0.049
Bioconcentration Factor : 1.923
IGC50 : 4.474
LC50FM : 3.86
LC50DM : 6.094
NR-AR : 0.384
NR-AR-LBD: 0.148
NR-AhR : 0.128
NR-Aromatase : 0.759
NR-ER : 0.209
NR-ER-LBD : 0.225
NR-PPAR-gamma : 0.827
SR-ARE : 0.335
SR-ATAD5 : 0.188
SR-HSE : 0.11
SR-MMP : 0.245
SR-p53 : 0.859
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 6
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 2
Non Biodegradable Rule : 2
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 2
EXCRETION
CL : 14.454
t1/2 : 0.258
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