Canonical Smiles : CC(C)(C=C)C1=CC(=C2C(=C1O)C(=O)C3=C(O2)C4=C(C=C3)C(C(O4)C(C)(C)O)O)O
Inchi Key : BBXNMKXZYZWCTA-IIBYNOLFSA-N
IUPAC : (2R,3R)-3,7,10-trihydroxy-2-(2-hydroxypropan-2-yl)-8-(2-methylbut-3-en-2-yl)-2,3-dihydrofuro[3,2-c]xanthen-6-one
Pubchem ID : 10454340
Smiles : C=CC(C)(C)c1cc(O)c2oc3c4c(ccc3c(=O)c2c1O)C(O)C(C(C)(C)O)O4
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 412.15
Volume : 412.578
Density : 0.999
nHA : 7
nHD : 4
nRot : 3
nRing : 4
Max Ring : 17
nHet: 7
fChar : 0
nRig : 22
Flexibility : 0.136
Stereo Centers : 2
TPSA : 120.36
logS : -4.028
logP: 3.935
logD7.4 : 2.446
ABSORPTION
Caco-2 Permeability : -4.941
MDCK Permeability : 0.0000140727
Pgp-inhibitor : 0.369
Pgp-substrate : 0.014
HIA : 0.209
F20% : 0.003
F30% : 0.005
DISTRIBUTION
PPB : 0.876836
VD : 1.283
BBB Penetration : 0.021
Fu : 0.126279
METABOLISM
CYP 1A2 inhibitor : 0.249
CYP 1A2 substrate : 0.536
CYP 2C19 inhibitor : 0.064
CYP 2C19 substrate : 0.184
CYP 2C9 inhibitor : 0.597
CYP 2C9 substrate : 0.785
CYP 2D6 inhibitor : 0.193
CYP 2D6 substrate : 0.187
CYP 3A4 inhibitor : 0.133
CYP 3A4 substrate : 0.218
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MEDICINAL CHEMISTRY
QED : 0.296
SAscore : 4.246
Fsp : 0.348
MCE-18 : 93.871
NPscore : 2.446
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.004
H-HT : 0.085
DILI : 0.967
AMES Toxicity : 0.659
Rat Oral Acute Toxicity : 0.542
FDAMDD : 0.189
Skin Sensitization : 0.425
Carcinogencity : 0.267
Eye Corrosion : 0.003
Eye Irritation : 0.101
Respiratory Toxicity : 0.08
Bioconcentration Factor : 1.386
IGC50 : 4.405
LC50FM : 5.678
LC50DM : 5.482
NR-AR : 0.06
NR-AR-LBD: 0.012
NR-AhR : 0.906
NR-Aromatase : 0.97
NR-ER : 0.151
NR-ER-LBD : 0.73
NR-PPAR-gamma : 0.949
SR-ARE : 0.81
SR-ATAD5 : 0.031
SR-HSE : 0.449
SR-MMP : 0.953
SR-p53 : 0.912
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 4
EXCRETION
CL : 0.931
t1/2 : 0.18
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