Canonical Smiles : Coc1C(Oc(C(C1O)O)Oc2C(Oc(C(C2O)O)Oc)Co)Co
Inchi Key : Pthcmjgkkrqcbf-Uhfffaoysa-N
IUPAC : 2-[4,5-Dihydroxy-2-(Hydroxymethyl)-6-Methoxyoxan-3-Yl]Oxy-6-(Hydroxymethyl)-5-Methoxyoxane-3,4-Diol
Pubchem ID : 14055602
Smiles : COC1OC(CO)C(OC2OC(CO)C(OC)C(O)C2O)C(O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 370.15
Volume : 330.28
Density : 1.121
nHA : 11
nHD : 6
nRot : 6
nRing : 2
Max Ring : 6
nHet: 11
fChar : 0
nRig : 12
Flexibility : 0.5
Stereo Centers : 10
TPSA : 167.53
logS : -0.062
logP: -2.658
logD7.4 : -1.945
ABSORPTION
Caco-2 Permeability : -5.79
MDCK Permeability : 0.000325064
Pgp-inhibitor : 0.004
Pgp-substrate : 0.922
HIA : 0.984
F20% : 0.908
F30% : 0.987
DISTRIBUTION
PPB : 0.131807
VD : 0.348
BBB Penetration : 0.395
Fu : 0.690668
METABOLISM
CYP 1A2 inhibitor : 0
CYP 1A2 substrate : 0.045
CYP 2C19 inhibitor : 0.003
CYP 2C19 substrate : 0.184
CYP 2C9 inhibitor : 0
CYP 2C9 substrate : 0.033
CYP 2D6 inhibitor : 0
CYP 2D6 substrate : 0.107
CYP 3A4 inhibitor : 0.004
CYP 3A4 substrate : 0.009
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MEDICINAL CHEMISTRY
QED : 0.269
SAscore : 4.347
Fsp : 1
MCE-18 : 43.429
NPscore : 1.815
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.026
H-HT : 0.119
DILI : 0.198
AMES Toxicity : 0.145
Rat Oral Acute Toxicity : 0.112
FDAMDD : 0.001
Skin Sensitization : 0.019
Carcinogencity : 0.024
Eye Corrosion : 0.003
Eye Irritation : 0.007
Respiratory Toxicity : 0.009
Bioconcentration Factor : 0.336
IGC50 : 1.55
LC50FM : 0.969
LC50DM : 2.661
NR-AR : 0.08
NR-AR-LBD: 0.172
NR-AhR : 0.004
NR-Aromatase : 0.016
NR-ER : 0.24
NR-ER-LBD : 0.294
NR-PPAR-gamma : 0.004
SR-ARE : 0.058
SR-ATAD5 : 0.809
SR-HSE : 0.007
SR-MMP : 0.008
SR-p53 : 0.008
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 1.262
t1/2 : 0.473
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