Canonical Smiles : COC1=C(C=C(C=C1)C2C(OC3=C(O2)C(=C(C4=C3OC(=O)C=C4)Cl)OC)CO)OC
Inchi Key : LLYVZFICRTUAKA-RHSMWYFYSA-N
IUPAC : (2R,3R)-6-chloro-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one
Pubchem ID : 49845695
Smiles : COC1=C(C=C(C=C1)C2C(OC3=C(O2)C(=C(C4=C3OC(=O)C=C4)Cl)OC)CO)OC
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 434.08
Volume : 401.988
Density : 1.08
nHA : 8
nHD : 1
nRot : 5
nRing : 4
Max Ring : 14
nHet: 9
fChar : 0
nRig : 23
Flexibility : 0.217
Stereo Centers : 2
TPSA : 96.59
logS : -4.676
logP: 2.472
logD7.4 : 2.842
ABSORPTION
Caco-2 Permeability : -4.753
MDCK Permeability : 0.0000289639
Pgp-inhibitor : 0.999
Pgp-substrate : 0
HIA : 0.008
F20% : 0.001
F30% : 0.001
DISTRIBUTION
PPB : 0.823865
VD : 0.745
BBB Penetration : 0.278
Fu : 0.151814
METABOLISM
CYP 1A2 inhibitor : 0.071
CYP 1A2 substrate : 0.95
CYP 2C19 inhibitor : 0.557
CYP 2C19 substrate : 0.824
CYP 2C9 inhibitor : 0.818
CYP 2C9 substrate : 0.864
CYP 2D6 inhibitor : 0.212
CYP 2D6 substrate : 0.796
CYP 3A4 inhibitor : 0.617
CYP 3A4 substrate : 0.91
|
|
MEDICINAL CHEMISTRY
QED : 0.611
SAscore : 3.527
Fsp : 0.286
MCE-18 : 75.556
NPscore : 1.525
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.138
H-HT : 0.283
DILI : 0.959
AMES Toxicity : 0.087
Rat Oral Acute Toxicity : 0.769
FDAMDD : 0.179
Skin Sensitization : 0.119
Carcinogencity : 0.347
Eye Corrosion : 0.003
Eye Irritation : 0.018
Respiratory Toxicity : 0.025
Bioconcentration Factor : 2.68
IGC50 : 3.954
LC50FM : 6.363
LC50DM : 6.829
NR-AR : 0.672
NR-AR-LBD: 0.172
NR-AhR : 0.784
NR-Aromatase : 0.708
NR-ER : 0.06
NR-ER-LBD : 0.013
NR-PPAR-gamma : 0.082
SR-ARE : 0.498
SR-ATAD5 : 0.739
SR-HSE : 0.047
SR-MMP : 0.334
SR-p53 : 0.842
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 5.762
t1/2 : 0.254
|