Canonical Smiles : Csc(=O)Occ1=Cc2C3C1C(Oc=C3C(=O)O2)Oc4C(C(C(C(O4)Co)O)O)O
Inchi Key : Ojiswuqnqqwend-Fcvlbcldsa-N
IUPAC : [(4S,7S,8S,11S)-2-Oxo-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-6-Yl]Methyl Methylsulfanylformate
Pubchem ID : 442432
Smiles : CSC(=O)OCC1=CC2OC(=O)C3=COC(OC4OC(CO)C(O)C(O)C4O)C1C32
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 446.09
Volume : 390.314
Density : 1.143
nHA : 11
nHD : 4
nRot : 7
nRing : 4
Max Ring : 10
nHet: 12
fChar : 0
nRig : 21
Flexibility : 0.333
Stereo Centers : 9
TPSA : 161.21
logS : -1.41
logP: -0.284
logD7.4 : 0.613
ABSORPTION
Caco-2 Permeability : -5.931
MDCK Permeability : 0.000133436
Pgp-inhibitor : 0
Pgp-substrate : 0.243
HIA : 0.983
F20% : 0.66
F30% : 0.999
DISTRIBUTION
PPB : 0.244589
VD : 0.331
BBB Penetration : 0.433
Fu : 0.590883
METABOLISM
CYP 1A2 inhibitor : 0.01
CYP 1A2 substrate : 0.046
CYP 2C19 inhibitor : 0.012
CYP 2C19 substrate : 0.104
CYP 2C9 inhibitor : 0.003
CYP 2C9 substrate : 0.043
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.106
CYP 3A4 inhibitor : 0.018
CYP 3A4 substrate : 0.191
|
|
MEDICINAL CHEMISTRY
QED : 0.29
SAscore : 5.14
Fsp : 0.667
MCE-18 : 65
NPscore : 2.784
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.001
H-HT : 0.067
DILI : 0.981
AMES Toxicity : 0.752
Rat Oral Acute Toxicity : 0.787
FDAMDD : 0.222
Skin Sensitization : 0.036
Carcinogencity : 0.859
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.756
Bioconcentration Factor : 0.645
IGC50 : 3.807
LC50FM : 6.233
LC50DM : 5.883
NR-AR : 0.002
NR-AR-LBD: 0.24
NR-AhR : 0.009
NR-Aromatase : 0.007
NR-ER : 0.047
NR-ER-LBD : 0.013
NR-PPAR-gamma : 0.027
SR-ARE : 0.124
SR-ATAD5 : 0.951
SR-HSE : 0.205
SR-MMP : 0.722
SR-p53 : 0.693
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 2
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 1.858
t1/2 : 0.374
|