Canonical Smiles : CC1C(C(C(C(O1)OC2CC3=C(C=C(C=C3OC2C4=CC(=C(C=C4)O)O)O)O)O)O)O
Inchi Key : KYLFHITXPCWYAL-UHFFFAOYSA-N
IUPAC : 2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-6-methyloxane-3,4,5-triol
Pubchem ID : 14890497
Smiles : CC1C(C(C(C(O1)OC2CC3=C(C=C(C=C3OC2C4=CC(=C(C=C4)O)O)O)O)O)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 436.14
Volume : 409.63
Density : 1.065
nHA : 10
nHD : 7
nRot : 3
nRing : 4
Max Ring : 10
nHet: 10
fChar : 0
nRig : 23
Flexibility : 0.13
Stereo Centers : 7
TPSA : 169.3
logS : -3.353
logP: 0.133
logD7.4 : 1.277
ABSORPTION
Caco-2 Permeability : -6.41
MDCK Permeability : 0.00000600138
Pgp-inhibitor : 0.002
Pgp-substrate : 0.074
HIA : 0.764
F20% : 0.078
F30% : 0.998
DISTRIBUTION
PPB : 0.915053
VD : 0.65
BBB Penetration : 0.071
Fu : 0.115618
METABOLISM
CYP 1A2 inhibitor : 0.016
CYP 1A2 substrate : 0.072
CYP 2C19 inhibitor : 0.023
CYP 2C19 substrate : 0.063
CYP 2C9 inhibitor : 0.013
CYP 2C9 substrate : 0.707
CYP 2D6 inhibitor : 0.039
CYP 2D6 substrate : 0.239
CYP 3A4 inhibitor : 0.049
CYP 3A4 substrate : 0.125
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MEDICINAL CHEMISTRY
QED : 0.334
SAscore : 4.307
Fsp : 0.429
MCE-18 : 91.867
NPscore : 2.43
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.012
H-HT : 0.095
DILI : 0.202
AMES Toxicity : 0.614
Rat Oral Acute Toxicity : 0.221
FDAMDD : 0.03
Skin Sensitization : 0.705
Carcinogencity : 0.15
Eye Corrosion : 0.003
Eye Irritation : 0.094
Respiratory Toxicity : 0.048
Bioconcentration Factor : 0.973
IGC50 : 4.31
LC50FM : 4.674
LC50DM : 5.463
NR-AR : 0.023
NR-AR-LBD: 0.392
NR-AhR : 0.812
NR-Aromatase : 0.868
NR-ER : 0.389
NR-ER-LBD : 0.77
NR-PPAR-gamma : 0.795
SR-ARE : 0.379
SR-ATAD5 : 0.273
SR-HSE : 0.897
SR-MMP : 0.885
SR-p53 : 0.636
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 10
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 8.131
t1/2 : 0.627
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