Canonical Smiles : Cc1(C=Cc2=C(O1)C(=Cc(=C2)C3Cc(=O)C4=C(C=C(C=C4O3)O)O)O)C
Inchi Key : Rfbnsyvwjnuvhe-Inizcteosa-N
IUPAC : (2S)-5,7-Dihydroxy-2-(8-Hydroxy-2,2-Dimethylchromen-6-Yl)-2,3-Dihydrochromen-4-One
Pubchem ID : 44424648
Smiles : CC1(C)C=Cc2cc(C3CC(=O)c4c(O)cc(O)cc4O3)cc(O)c2O1
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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 : 96.22
logS : -4.194
logP: 3.954
logD7.4 : 3.547
ABSORPTION
Caco-2 Permeability : -4.811
MDCK Permeability : 0.0000149882
Pgp-inhibitor : 0.012
Pgp-substrate : 0.001
HIA : 0.012
F20% : 0.004
F30% : 0.018
DISTRIBUTION
PPB : 0.988974
VD : 0.586
BBB Penetration : 0.013
Fu : 0.013784
METABOLISM
CYP 1A2 inhibitor : 0.863
CYP 1A2 substrate : 0.419
CYP 2C19 inhibitor : 0.673
CYP 2C19 substrate : 0.061
CYP 2C9 inhibitor : 0.869
CYP 2C9 substrate : 0.916
CYP 2D6 inhibitor : 0.767
CYP 2D6 substrate : 0.284
CYP 3A4 inhibitor : 0.792
CYP 3A4 substrate : 0.175
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MEDICINAL CHEMISTRY
QED : 0.723
SAscore : 3.567
Fsp : 0.25
MCE-18 : 81
NPscore : 2.653
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.095
H-HT : 0.275
DILI : 0.716
AMES Toxicity : 0.05
Rat Oral Acute Toxicity : 0.86
FDAMDD : 0.926
Skin Sensitization : 0.929
Carcinogencity : 0.657
Eye Corrosion : 0.003
Eye Irritation : 0.574
Respiratory Toxicity : 0.895
Bioconcentration Factor : 0.992
IGC50 : 4.91
LC50FM : 6.362
LC50DM : 6.295
NR-AR : 0.032
NR-AR-LBD: 0.665
NR-AhR : 0.949
NR-Aromatase : 0.494
NR-ER : 0.799
NR-ER-LBD : 0.941
NR-PPAR-gamma : 0.973
SR-ARE : 0.935
SR-ATAD5 : 0.559
SR-HSE : 0.921
SR-MMP : 0.98
SR-p53 : 0.915
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 10
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 10.188
t1/2 : 0.469
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