Canonical Smiles : C1=C(C2C3C1OC(=O)C3=COC2OC4C(C(C(C(O4)CO)O)O)O)CO
Inchi Key : BDLDISNCZVBVKG-YYFGDFGFSA-N
IUPAC : (4S,7S,8S,11S)-6-(hydroxymethyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-2-one
Pubchem ID : 44593378
Smiles : O=C1OC2C=C(CO)C3C(OC4OC(CO)C(O)C(O)C4O)OC=C1C23
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 372.11
Volume : 331.059
Density : 1.124
nHA : 10
nHD : 5
nRot : 4
nRing : 4
Max Ring : 10
nHet: 10
fChar : 0
nRig : 20
Flexibility : 0.2
Stereo Centers : 9
TPSA : 155.14
logS : -0.539
logP: -1.682
logD7.4 : -0.077
ABSORPTION
Caco-2 Permeability : -5.799
MDCK Permeability : 0.000204364
Pgp-inhibitor : 0
Pgp-substrate : 0.038
HIA : 0.938
F20% : 0.202
F30% : 0.996
DISTRIBUTION
PPB : 0.209814
VD : 0.316
BBB Penetration : 0.57
Fu : 0.638298
METABOLISM
CYP 1A2 inhibitor : 0.007
CYP 1A2 substrate : 0.025
CYP 2C19 inhibitor : 0.012
CYP 2C19 substrate : 0.073
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.044
CYP 2D6 inhibitor : 0.003
CYP 2D6 substrate : 0.113
CYP 3A4 inhibitor : 0.01
CYP 3A4 substrate : 0.143
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MEDICINAL CHEMISTRY
QED : 0.257
SAscore : 4.967
Fsp : 0.688
MCE-18 : 64
NPscore : 3.095
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.005
H-HT : 0.135
DILI : 0.983
AMES Toxicity : 0.658
Rat Oral Acute Toxicity : 0.828
FDAMDD : 0.139
Skin Sensitization : 0.027
Carcinogencity : 0.938
Eye Corrosion : 0.003
Eye Irritation : 0.01
Respiratory Toxicity : 0.85
Bioconcentration Factor : 0.418
IGC50 : 2.496
LC50FM : 5.189
LC50DM : 5.105
NR-AR : 0.003
NR-AR-LBD: 0.245
NR-AhR : 0.005
NR-Aromatase : 0.005
NR-ER : 0.054
NR-ER-LBD : 0.009
NR-PPAR-gamma : 0.009
SR-ARE : 0.078
SR-ATAD5 : 0.9
SR-HSE : 0.013
SR-MMP : 0.484
SR-p53 : 0.119
Acute/Aquatic Toxicity Rule : 6
Genotoxic Carcinogenicity Rule : 2
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 1.607
t1/2 : 0.523
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