Canonical Smiles : CC1(C(CC2=C(O1)C=CC(=C2)C3=COC4=CC(=CC(=C4C3=O)O)O)O)C
Inchi Key : HUHGGORLMLOUCC-KRWDZBQOSA-N
IUPAC : 5,7-dihydroxy-3-[(3S)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]chromen-4-one
Pubchem ID : 10546044
Smiles : CC1(C(CC2=C(O1)C=CC(=C2)C3=COC4=CC(=CC(=C4C3=O)O)O)O)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 354.11
Volume : 351.9
Density : 1.006
nHA : 6
nHD : 3
nRot : 1
nRing : 4
Max Ring : 10
nHet: 6
fChar : 0
nRig : 23
Flexibility : 0.043
Stereo Centers : 1
TPSA : 100.13
logS : -3.615
logP: 3.597
logD7.4 : 2.776
ABSORPTION
Caco-2 Permeability : -4.848
MDCK Permeability : 0.0000102069
Pgp-inhibitor : 0.004
Pgp-substrate : 0.979
HIA : 0.012
F20% : 0.189
F30% : 0.087
DISTRIBUTION
PPB : 0.984162
VD : 0.507
BBB Penetration : 0.029
Fu : 0.0161013
METABOLISM
CYP 1A2 inhibitor : 0.92
CYP 1A2 substrate : 0.408
CYP 2C19 inhibitor : 0.584
CYP 2C19 substrate : 0.06
CYP 2C9 inhibitor : 0.763
CYP 2C9 substrate : 0.883
CYP 2D6 inhibitor : 0.8
CYP 2D6 substrate : 0.545
CYP 3A4 inhibitor : 0.471
CYP 3A4 substrate : 0.186
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MEDICINAL CHEMISTRY
QED : 0.621
SAscore : 3.251
Fsp : 0.25
MCE-18 : 81
NPscore : 2.015
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.041
H-HT : 0.228
DILI : 0.259
AMES Toxicity : 0.029
Rat Oral Acute Toxicity : 0.449
FDAMDD : 0.905
Skin Sensitization : 0.466
Carcinogencity : 0.447
Eye Corrosion : 0.003
Eye Irritation : 0.068
Respiratory Toxicity : 0.252
Bioconcentration Factor : 1.132
IGC50 : 4.703
LC50FM : 5.294
LC50DM : 5.912
NR-AR : 0.034
NR-AR-LBD: 0.096
NR-AhR : 0.948
NR-Aromatase : 0.855
NR-ER : 0.938
NR-ER-LBD : 0.977
NR-PPAR-gamma : 0.962
SR-ARE : 0.89
SR-ATAD5 : 0.292
SR-HSE : 0.798
SR-MMP : 0.956
SR-p53 : 0.871
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 6.23
t1/2 : 0.534
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