Canonical Smiles : Cc(C)(C1Ccc(O1)(Co)C(Co)O)Oc2C(C(C(C(O2)Co)O)O)O
Inchi Key : Rynmenuebzloqz-Uhfffaoysa-N
IUPAC : 2-[2-[5-(1,2-Dihydroxyethyl)-5-(Hydroxymethyl)Oxolan-2-Yl]Propan-2-Yloxy]-6-(Hydroxymethyl)Oxane-3,4,5-Triol
Pubchem ID : 85225480
Smiles : CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC(CO)(C(O)CO)O1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 382.18
Volume : 356.082
Density : 1.073
nHA : 10
nHD : 7
nRot : 7
nRing : 2
Max Ring : 6
nHet: 10
fChar : 0
nRig : 11
Flexibility : 0.636
Stereo Centers : 8
TPSA : 169.3
logS : -0.319
logP: -2.192
logD7.4 : -1.611
ABSORPTION
Caco-2 Permeability : -5.964
MDCK Permeability : 0.00122234
Pgp-inhibitor : 0.001
Pgp-substrate : 0.767
HIA : 0.963
F20% : 0.964
F30% : 0.615
DISTRIBUTION
PPB : 0.148519
VD : 0.373
BBB Penetration : 0.3
Fu : 0.621535
METABOLISM
CYP 1A2 inhibitor : 0.001
CYP 1A2 substrate : 0.036
CYP 2C19 inhibitor : 0.002
CYP 2C19 substrate : 0.243
CYP 2C9 inhibitor : 0
CYP 2C9 substrate : 0.062
CYP 2D6 inhibitor : 0
CYP 2D6 substrate : 0.122
CYP 3A4 inhibitor : 0.005
CYP 3A4 substrate : 0.014
|
|
MEDICINAL CHEMISTRY
QED : 0.239
SAscore : 4.97
Fsp : 1
MCE-18 : 48.688
NPscore : 2.532
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.04
H-HT : 0.164
DILI : 0.029
AMES Toxicity : 0.126
Rat Oral Acute Toxicity : 0.031
FDAMDD : 0.004
Skin Sensitization : 0.037
Carcinogencity : 0.015
Eye Corrosion : 0.003
Eye Irritation : 0.007
Respiratory Toxicity : 0.015
Bioconcentration Factor : 0.136
IGC50 : 1.18
LC50FM : 0.607
LC50DM : 2.206
NR-AR : 0.053
NR-AR-LBD: 0.026
NR-AhR : 0.004
NR-Aromatase : 0.046
NR-ER : 0.15
NR-ER-LBD : 0.041
NR-PPAR-gamma : 0.042
SR-ARE : 0.073
SR-ATAD5 : 0.167
SR-HSE : 0.007
SR-MMP : 0.014
SR-p53 : 0.051
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 : 1.722
t1/2 : 0.577
|