Canonical Smiles : Cc(=Ccc1=C(C=C(C2=C1Oc(=Cc2=O)C3=C(C=C(C=C3)O)O)O)Oc)C
Inchi Key : Rzvndyzvndjbpr-Uhfffaoysa-N
IUPAC : 2-(2,4-Dihydroxyphenyl)-5-Hydroxy-7-Methoxy-8-(3-Methylbut-2-Enyl)Chromen-4-One
Pubchem ID : 390520
Smiles : COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3O)oc2c1CC=C(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 368.13
Volume : 375.116
Density : 0.981
nHA : 6
nHD : 3
nRot : 4
nRing : 3
Max Ring : 10
nHet: 6
fChar : 0
nRig : 19
Flexibility : 0.211
Stereo Centers : 0
TPSA : 100.13
logS : -3.402
logP: 5.046
logD7.4 : 3.245
ABSORPTION
Caco-2 Permeability : -4.893
MDCK Permeability : 0.0000115731
Pgp-inhibitor : 0.032
Pgp-substrate : 0.753
HIA : 0.054
F20% : 0.904
F30% : 0.991
DISTRIBUTION
PPB : 0.918151
VD : 0.753
BBB Penetration : 0.003
Fu : 0.0882441
METABOLISM
CYP 1A2 inhibitor : 0.942
CYP 1A2 substrate : 0.658
CYP 2C19 inhibitor : 0.9
CYP 2C19 substrate : 0.058
CYP 2C9 inhibitor : 0.852
CYP 2C9 substrate : 0.935
CYP 2D6 inhibitor : 0.797
CYP 2D6 substrate : 0.571
CYP 3A4 inhibitor : 0.546
CYP 3A4 substrate : 0.115
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MEDICINAL CHEMISTRY
QED : 0.6
SAscore : 2.818
Fsp : 0.19
MCE-18 : 20
NPscore : 1.902
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.012
H-HT : 0.637
DILI : 0.951
AMES Toxicity : 0.469
Rat Oral Acute Toxicity : 0.105
FDAMDD : 0.401
Skin Sensitization : 0.804
Carcinogencity : 0.117
Eye Corrosion : 0.003
Eye Irritation : 0.58
Respiratory Toxicity : 0.369
Bioconcentration Factor : 1.256
IGC50 : 4.737
LC50FM : 5.891
LC50DM : 6.109
NR-AR : 0.019
NR-AR-LBD: 0.112
NR-AhR : 0.968
NR-Aromatase : 0.915
NR-ER : 0.901
NR-ER-LBD : 0.955
NR-PPAR-gamma : 0.952
SR-ARE : 0.892
SR-ATAD5 : 0.761
SR-HSE : 0.793
SR-MMP : 0.966
SR-p53 : 0.91
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 8.221
t1/2 : 0.634
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