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Details of : Clauslactone I
Canonical Smiles : Cc(=Ccoc1=Cc2=C(C=C1)C=Cc(=O)O2)Cc3Cc(C(=O)O3)(Co)O
Inchi Key : Uzeqgdcxqpiqsw-Wuxmjogzsa-N
IUPAC : 7-[(E)-4-[4-Hydroxy-4-(Hydroxymethyl)-5-Oxooxolan-2-Yl]-3-Methylbut-2-Enoxy]Chromen-2-One
Pubchem ID : 15485576
Smiles : CC(=CCOc1ccc2ccc(=O)oc2c1)CC1CC(O)(CO)C(=O)O1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 360.12
Volume : 354.587
Density : 1.016
nHA : 7
nHD : 2
nRot : 6
nRing : 3
Max Ring : 10
nHet: 7
fChar : 0
nRig : 19
Flexibility : 0.316
Stereo Centers : 2
TPSA : 106.2
logS : -2.895
logP: 2.267
logD7.4 : 1.725
ABSORPTION
Caco-2 Permeability : -4.86
MDCK Permeability : 0.0000532407
Pgp-inhibitor : 0.068
Pgp-substrate : 0.003
HIA : 0.049
F20% : 0.737
F30% : 0.997
DISTRIBUTION
PPB : 0.876012
VD : 1.048
BBB Penetration : 0.165
Fu : 0.0773967
METABOLISM
CYP 1A2 inhibitor : 0.51
CYP 1A2 substrate : 0.368
CYP 2C19 inhibitor : 0.26
CYP 2C19 substrate : 0.143
CYP 2C9 inhibitor : 0.123
CYP 2C9 substrate : 0.65
CYP 2D6 inhibitor : 0.319
CYP 2D6 substrate : 0.755
CYP 3A4 inhibitor : 0.181
CYP 3A4 substrate : 0.301
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MEDICINAL CHEMISTRY
QED : 0.457
SAscore : 3.776
Fsp : 0.368
MCE-18 : 61.385
NPscore : 1.744
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 : 0.023
H-HT : 0.902
DILI : 0.94
AMES Toxicity : 0.027
Rat Oral Acute Toxicity : 0.367
FDAMDD : 0.693
Skin Sensitization : 0.098
Carcinogencity : 0.969
Eye Corrosion : 0.003
Eye Irritation : 0.021
Respiratory Toxicity : 0.011
Bioconcentration Factor : 0.631
IGC50 : 2.546
LC50FM : 3.227
LC50DM : 4.995
NR-AR : 0.452
NR-AR-LBD: 0.435
NR-AhR : 0.116
NR-Aromatase : 0.828
NR-ER : 0.257
NR-ER-LBD : 0.014
NR-PPAR-gamma : 0.873
SR-ARE : 0.621
SR-ATAD5 : 0.576
SR-HSE : 0.323
SR-MMP : 0.547
SR-p53 : 0.93
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 2
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 10.88
t1/2 : 0.282
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