Canonical Smiles : Cc(C)(C1Cc2=C(O1)C=Cc3=C2Oc(=O)C=C3)O
Inchi Key : Yraqemcycsshjg-Nshdsacasa-N
IUPAC : (8S)-8-(2-Hydroxypropan-2-Yl)-8,9-Dihydrofuro[2,3-H]Chromen-2-One
Pubchem ID : 92201
Smiles : CC(C)(O)C1Cc2c(ccc3ccc(=O)oc23)O1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 246.09
Volume : 247.009
Density : 0.996
nHA : 4
nHD : 1
nRot : 1
nRing : 3
Max Ring : 13
nHet: 4
fChar : 0
nRig : 16
Flexibility : 0.062
Stereo Centers : 1
TPSA : 59.67
logS : -2.805
logP: 2.136
logD7.4 : 1.678
ABSORPTION
Caco-2 Permeability : -4.688
MDCK Permeability : 0.0000233569
Pgp-inhibitor : 0.021
Pgp-substrate : 0.001
HIA : 0.005
F20% : 0.006
F30% : 0.752
DISTRIBUTION
PPB : 0.877752
VD : 0.803
BBB Penetration : 0.047
Fu : 0.122593
METABOLISM
CYP 1A2 inhibitor : 0.844
CYP 1A2 substrate : 0.722
CYP 2C19 inhibitor : 0.322
CYP 2C19 substrate : 0.404
CYP 2C9 inhibitor : 0.362
CYP 2C9 substrate : 0.826
CYP 2D6 inhibitor : 0.507
CYP 2D6 substrate : 0.714
CYP 3A4 inhibitor : 0.051
CYP 3A4 substrate : 0.236
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MEDICINAL CHEMISTRY
QED : 0.78
SAscore : 3.236
Fsp : 0.357
MCE-18 : 57.789
NPscore : 2.265
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 : 0.009
H-HT : 0.882
DILI : 0.731
AMES Toxicity : 0.267
Rat Oral Acute Toxicity : 0.273
FDAMDD : 0.089
Skin Sensitization : 0.118
Carcinogencity : 0.902
Eye Corrosion : 0.004
Eye Irritation : 0.041
Respiratory Toxicity : 0.105
Bioconcentration Factor : 0.999
IGC50 : 3.205
LC50FM : 3.471
LC50DM : 3.403
NR-AR : 0.459
NR-AR-LBD: 0.008
NR-AhR : 0.797
NR-Aromatase : 0.709
NR-ER : 0.151
NR-ER-LBD : 0.011
NR-PPAR-gamma : 0.588
SR-ARE : 0.103
SR-ATAD5 : 0.01
SR-HSE : 0.022
SR-MMP : 0.292
SR-p53 : 0.333
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 9.461
t1/2 : 0.736
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