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Details of : Coumarin Derivatives
Canonical Smiles : CC1=CC(OC1=O)CC(=CCOC2=CC3=C(C=C2)C=CC(=O)O3)C
Inchi Key : CFNMUZCFSDMZPQ-GHXNOFRVSA-N
IUPAC : 7-[(Z)-3-methyl-4-(4-methyl-5-oxo-2H-furan-2-yl)but-2-enoxy]chromen-2-one
Pubchem ID : 5458823
Smiles : CC(=CCOc1ccc2ccc(=O)oc2c1)Cc1cc(C)c(O)o1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 326.12
Volume : 334.37
Density : 0.975
nHA : 5
nHD : 1
nRot : 5
nRing : 3
Max Ring : 10
nHet: 5
fChar : 0
nRig : 18
Flexibility : 0.278
Stereo Centers : 0
TPSA : 72.81
logS : -3.892
logP: 4.137
logD7.4 : 3.362
ABSORPTION
Caco-2 Permeability : -4.711
MDCK Permeability : 0.0000174352
Pgp-inhibitor : 0.003
Pgp-substrate : 0.697
HIA : 0.006
F20% : 0.92
F30% : 0.998
DISTRIBUTION
PPB : 0.928362
VD : 0.822
BBB Penetration : 0.012
Fu : 0.0421363
METABOLISM
CYP 1A2 inhibitor : 0.838
CYP 1A2 substrate : 0.812
CYP 2C19 inhibitor : 0.755
CYP 2C19 substrate : 0.064
CYP 2C9 inhibitor : 0.681
CYP 2C9 substrate : 0.921
CYP 2D6 inhibitor : 0.532
CYP 2D6 substrate : 0.893
CYP 3A4 inhibitor : 0.333
CYP 3A4 substrate : 0.249
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MEDICINAL CHEMISTRY
QED : 0.567
SAscore : 2.909
Fsp : 0.211
MCE-18 : 17
NPscore : 0.892
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.015
H-HT : 0.87
DILI : 0.939
AMES Toxicity : 0.029
Rat Oral Acute Toxicity : 0.53
FDAMDD : 0.078
Skin Sensitization : 0.13
Carcinogencity : 0.94
Eye Corrosion : 0.003
Eye Irritation : 0.023
Respiratory Toxicity : 0.039
Bioconcentration Factor : 1.416
IGC50 : 4.101
LC50FM : 5.511
LC50DM : 5.698
NR-AR : 0.041
NR-AR-LBD: 0.013
NR-AhR : 0.265
NR-Aromatase : 0.46
NR-ER : 0.44
NR-ER-LBD : 0.012
NR-PPAR-gamma : 0.501
SR-ARE : 0.827
SR-ATAD5 : 0.023
SR-HSE : 0.49
SR-MMP : 0.548
SR-p53 : 0.634
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 2
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 11.526
t1/2 : 0.45
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