Canonical Smiles : C1C(OC2=CC=CC=C2C1=O)C3=CC(=CC=C3)O
Inchi Key : JVSPTYZZNUXJHN-UHFFFAOYSA-N
IUPAC : 2-(3-hydroxyphenyl)-2,3-dihydrochromen-4-one
Pubchem ID : 3534982
Smiles : O=C1CC(c2cccc(O)c2)Oc2ccccc21
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 240.08
Volume : 250.242
Density : 0.959
nHA : 3
nHD : 1
nRot : 1
nRing : 3
Max Ring : 10
nHet: 3
fChar : 0
nRig : 18
Flexibility : 0.056
Stereo Centers : 1
TPSA : 46.53
logS : -3.713
logP: 2.852
logD7.4 : 2.813
ABSORPTION
Caco-2 Permeability : -4.643
MDCK Permeability : 0.0000145378
Pgp-inhibitor : 0.013
Pgp-substrate : 0
HIA : 0.011
F20% : 0.04
F30% : 0.947
DISTRIBUTION
PPB : 0.936885
VD : 0.451
BBB Penetration : 0.254
Fu : 0.0440476
METABOLISM
CYP 1A2 inhibitor : 0.922
CYP 1A2 substrate : 0.459
CYP 2C19 inhibitor : 0.958
CYP 2C19 substrate : 0.132
CYP 2C9 inhibitor : 0.86
CYP 2C9 substrate : 0.913
CYP 2D6 inhibitor : 0.81
CYP 2D6 substrate : 0.859
CYP 3A4 inhibitor : 0.619
CYP 3A4 substrate : 0.206
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MEDICINAL CHEMISTRY
QED : 0.833
SAscore : 2.506
Fsp : 0.133
MCE-18 : 48.529
NPscore : 1.002
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.034
H-HT : 0.126
DILI : 0.757
AMES Toxicity : 0.66
Rat Oral Acute Toxicity : 0.436
FDAMDD : 0.314
Skin Sensitization : 0.395
Carcinogencity : 0.683
Eye Corrosion : 0.015
Eye Irritation : 0.942
Respiratory Toxicity : 0.229
Bioconcentration Factor : 1.065
IGC50 : 4.644
LC50FM : 6.514
LC50DM : 5.686
NR-AR : 0.03
NR-AR-LBD: 0.092
NR-AhR : 0.867
NR-Aromatase : 0.09
NR-ER : 0.804
NR-ER-LBD : 0.101
NR-PPAR-gamma : 0.679
SR-ARE : 0.772
SR-ATAD5 : 0.463
SR-HSE : 0.379
SR-MMP : 0.908
SR-p53 : 0.64
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 14.425
t1/2 : 0.69
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