Canonical Smiles : CCCCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O
Inchi Key : BCIWKKMTBRYQJU-INIZCTEOSA-N
IUPAC : (5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-3-one
Pubchem ID : 168114
Smiles : CCCCCCCC(O)CC(=O)CCc1ccc(O)c(OC)c1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 322.21
Volume : 353.239
Density : 0.912
nHA : 4
nHD : 2
nRot : 12
nRing : 1
Max Ring : 6
nHet: 4
fChar : 0
nRig : 7
Flexibility : 1.714
Stereo Centers : 1
TPSA : 66.76
logS : -4.107
logP: 3.614
logD7.4 : 3.565
ABSORPTION
Caco-2 Permeability : -4.584
MDCK Permeability : 0.0000258619
Pgp-inhibitor : 0.244
Pgp-substrate : 0.989
HIA : 0.016
F20% : 0.996
F30% : 0.196
DISTRIBUTION
PPB : 0.944573
VD : 1.392
BBB Penetration : 0.867
Fu : 0.0213226
METABOLISM
CYP 1A2 inhibitor : 0.681
CYP 1A2 substrate : 0.944
CYP 2C19 inhibitor : 0.714
CYP 2C19 substrate : 0.567
CYP 2C9 inhibitor : 0.552
CYP 2C9 substrate : 0.925
CYP 2D6 inhibitor : 0.393
CYP 2D6 substrate : 0.887
CYP 3A4 inhibitor : 0.521
CYP 3A4 substrate : 0.185
|
|
MEDICINAL CHEMISTRY
QED : 0.571
SAscore : 2.604
Fsp : 0.632
MCE-18 : 16
NPscore : 1.394
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.078
H-HT : 0.242
DILI : 0.04
AMES Toxicity : 0.135
Rat Oral Acute Toxicity : 0.024
FDAMDD : 0.6
Skin Sensitization : 0.685
Carcinogencity : 0.043
Eye Corrosion : 0.031
Eye Irritation : 0.706
Respiratory Toxicity : 0.211
Bioconcentration Factor : 0.836
IGC50 : 4.676
LC50FM : 4.048
LC50DM : 4.723
NR-AR : 0.099
NR-AR-LBD: 0.006
NR-AhR : 0.221
NR-Aromatase : 0.244
NR-ER : 0.19
NR-ER-LBD : 0.013
NR-PPAR-gamma : 0.97
SR-ARE : 0.265
SR-ATAD5 : 0.018
SR-HSE : 0.334
SR-MMP : 0.837
SR-p53 : 0.235
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 13.404
t1/2 : 0.882
|