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Details of : Dicoumarin like dibothrioclinins I
Canonical Smiles : C1=CC=C2C(=C1)C(=C(C(=O)O2)CC3=C(C4=CC=CC=C4OC3=O)O)O
Inchi Key : DOBMPNYZJYQDGZ-UHFFFAOYSA-N
IUPAC : 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)methyl]chromen-2-one
Pubchem ID : 54676038
Smiles : O=c1c(Cc2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 336.06
Volume : 329.331
Density : 1.02
nHA : 6
nHD : 2
nRot : 2
nRing : 4
Max Ring : 10
nHet: 6
fChar : 0
nRig : 24
Flexibility : 0.083
Stereo Centers : 0
TPSA : 100.88
logS : -3.576
logP: 3.417
logD7.4 : 2.175
ABSORPTION
Caco-2 Permeability : -4.898
MDCK Permeability : 0.0000236206
Pgp-inhibitor : 0.001
Pgp-substrate : 0.278
HIA : 0.007
F20% : 0.006
F30% : 0.355
DISTRIBUTION
PPB : 0.949173
VD : 0.475
BBB Penetration : 0.024
Fu : 0.0520928
METABOLISM
CYP 1A2 inhibitor : 0.491
CYP 1A2 substrate : 0.218
CYP 2C19 inhibitor : 0.026
CYP 2C19 substrate : 0.061
CYP 2C9 inhibitor : 0.44
CYP 2C9 substrate : 0.845
CYP 2D6 inhibitor : 0.11
CYP 2D6 substrate : 0.134
CYP 3A4 inhibitor : 0.017
CYP 3A4 substrate : 0.12
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MEDICINAL CHEMISTRY
QED : 0.584
SAscore : 2.615
Fsp : 0.053
MCE-18 : 22
NPscore : 0.315
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.002
H-HT : 0.337
DILI : 0.966
AMES Toxicity : 0.073
Rat Oral Acute Toxicity : 0.959
FDAMDD : 0.008
Skin Sensitization : 0.683
Carcinogencity : 0.823
Eye Corrosion : 0.003
Eye Irritation : 0.308
Respiratory Toxicity : 0.092
Bioconcentration Factor : 0.803
IGC50 : 4.069
LC50FM : 4.544
LC50DM : 4.785
NR-AR : 0.058
NR-AR-LBD: 0.017
NR-AhR : 0.627
NR-Aromatase : 0.793
NR-ER : 0.752
NR-ER-LBD : 0.234
NR-PPAR-gamma : 0.968
SR-ARE : 0.494
SR-ATAD5 : 0.067
SR-HSE : 0.015
SR-MMP : 0.607
SR-p53 : 0.632
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 : 0
EXCRETION
CL : 1.353
t1/2 : 0.72
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