Canonical Smiles : COC1=CC(=CC2=C1OC(C2CO)C3=CC=C(C=C3)O)CCCO
Inchi Key : LLBVZGBPQIMZCG-FUHWJXTLSA-N
IUPAC : 4-[(2S,3R)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]phenol
Pubchem ID : 44188450
Smiles : COC1=CC(=CC2=C1OC(C2CO)C3=CC=C(C=C3)O)CCCO
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 330.15
Volume : 339.643
Density : 0.972
nHA : 5
nHD : 3
nRot : 6
nRing : 3
Max Ring : 9
nHet: 5
fChar : 0
nRig : 16
Flexibility : 0.375
Stereo Centers : 2
TPSA : 79.15
logS : -3.395
logP: 1.882
logD7.4 : 2.314
ABSORPTION
Caco-2 Permeability : -4.65
MDCK Permeability : 0.0000106198
Pgp-inhibitor : 0.005
Pgp-substrate : 0.001
HIA : 0.022
F20% : 0.01
F30% : 0.006
DISTRIBUTION
PPB : 0.595897
VD : 2.032
BBB Penetration : 0.133
Fu : 0.150454
METABOLISM
CYP 1A2 inhibitor : 0.116
CYP 1A2 substrate : 0.635
CYP 2C19 inhibitor : 0.285
CYP 2C19 substrate : 0.718
CYP 2C9 inhibitor : 0.333
CYP 2C9 substrate : 0.865
CYP 2D6 inhibitor : 0.125
CYP 2D6 substrate : 0.628
CYP 3A4 inhibitor : 0.475
CYP 3A4 substrate : 0.761
|
|
MEDICINAL CHEMISTRY
QED : 0.758
SAscore : 3.208
Fsp : 0.368
MCE-18 : 53.615
NPscore : 1.724
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.08
H-HT : 0.18
DILI : 0.053
AMES Toxicity : 0.159
Rat Oral Acute Toxicity : 0.305
FDAMDD : 0.499
Skin Sensitization : 0.746
Carcinogencity : 0.178
Eye Corrosion : 0.003
Eye Irritation : 0.012
Respiratory Toxicity : 0.018
Bioconcentration Factor : 0.919
IGC50 : 3.962
LC50FM : 5.003
LC50DM : 5.32
NR-AR : 0.281
NR-AR-LBD: 0.018
NR-AhR : 0.696
NR-Aromatase : 0.88
NR-ER : 0.217
NR-ER-LBD : 0.027
NR-PPAR-gamma : 0.293
SR-ARE : 0.234
SR-ATAD5 : 0.253
SR-HSE : 0.591
SR-MMP : 0.774
SR-p53 : 0.643
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 10.217
t1/2 : 0.619
|