Canonical Smiles : CCCCC1=CC2=C(C=C1)OC(C(C2=O)O)C3=CC=CC=C3
Inchi Key : HZLRFQHZQHLMFG-UHFFFAOYSA-N
IUPAC : 6-butyl-3-hydroxy-2-phenyl-2,3-dihydrochromen-4-one
Pubchem ID : 69279473
Smiles : CCCCc1ccc2c(c1)C(=O)C(O)C(c1ccccc1)O2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 296.14
Volume : 319.426
Density : 0.927
nHA : 3
nHD : 1
nRot : 4
nRing : 3
Max Ring : 10
nHet: 3
fChar : 0
nRig : 18
Flexibility : 0.222
Stereo Centers : 2
TPSA : 46.53
logS : -4.102
logP: 4.134
logD7.4 : 3.787
ABSORPTION
Caco-2 Permeability : -4.77
MDCK Permeability : 0.0000128025
Pgp-inhibitor : 0.866
Pgp-substrate : 0.001
HIA : 0.005
F20% : 0.005
F30% : 0.148
DISTRIBUTION
PPB : 0.978918
VD : 1.117
BBB Penetration : 0.32
Fu : 0.00977377
METABOLISM
CYP 1A2 inhibitor : 0.407
CYP 1A2 substrate : 0.578
CYP 2C19 inhibitor : 0.928
CYP 2C19 substrate : 0.167
CYP 2C9 inhibitor : 0.889
CYP 2C9 substrate : 0.891
CYP 2D6 inhibitor : 0.532
CYP 2D6 substrate : 0.574
CYP 3A4 inhibitor : 0.419
CYP 3A4 substrate : 0.309
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MEDICINAL CHEMISTRY
QED : 0.935
SAscore : 2.85
Fsp : 0.316
MCE-18 : 50.56
NPscore : 1.229
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.058
H-HT : 0.043
DILI : 0.78
AMES Toxicity : 0.381
Rat Oral Acute Toxicity : 0.43
FDAMDD : 0.049
Skin Sensitization : 0.067
Carcinogencity : 0.5
Eye Corrosion : 0.003
Eye Irritation : 0.09
Respiratory Toxicity : 0.025
Bioconcentration Factor : 1.875
IGC50 : 4.99
LC50FM : 6.438
LC50DM : 6.377
NR-AR : 0.019
NR-AR-LBD: 0.01
NR-AhR : 0.785
NR-Aromatase : 0.865
NR-ER : 0.245
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.057
SR-ARE : 0.247
SR-ATAD5 : 0.031
SR-HSE : 0.53
SR-MMP : 0.672
SR-p53 : 0.524
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 1.212
t1/2 : 0.115
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