Canonical Smiles : CCCCCCCCCC(=O)C=C(C=CC1=CC(=C(C=C1)O)OC)O
Inchi Key : NILVTWAPVHQVPS-PBYGQCEKSA-N
IUPAC : (1Z,3Z)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradeca-1,3-dien-5-one
Pubchem ID : 5316450
Smiles : CCCCCCCCCC(=O)C=C(C=CC1=CC(=C(C=C1)O)OC)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 346.21
Volume : 382.558
Density : 0.905
nHA : 4
nHD : 1
nRot : 13
nRing : 1
Max Ring : 6
nHet: 4
fChar : 0
nRig : 9
Flexibility : 1.444
Stereo Centers : 0
TPSA : 63.6
logS : -4.583
logP: 4.58
logD7.4 : 4.027
ABSORPTION
Caco-2 Permeability : -4.76
MDCK Permeability : 0.0000202106
Pgp-inhibitor : 0.957
Pgp-substrate : 0.007
HIA : 0.021
F20% : 0.987
F30% : 0.962
DISTRIBUTION
PPB : 0.985465
VD : 0.257
BBB Penetration : 0.556
Fu : 0.00890075
METABOLISM
CYP 1A2 inhibitor : 0.817
CYP 1A2 substrate : 0.907
CYP 2C19 inhibitor : 0.805
CYP 2C19 substrate : 0.408
CYP 2C9 inhibitor : 0.735
CYP 2C9 substrate : 0.965
CYP 2D6 inhibitor : 0.087
CYP 2D6 substrate : 0.863
CYP 3A4 inhibitor : 0.758
CYP 3A4 substrate : 0.226
|
|
MEDICINAL CHEMISTRY
QED : 0.307
SAscore : 2.294
Fsp : 0.524
MCE-18 : 8
NPscore : 1.242
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 1
Chelator Rule : 2
TOXICOLOGY
hERG Blockers : 0.07
H-HT : 0.26
DILI : 0.62
AMES Toxicity : 0.468
Rat Oral Acute Toxicity : 0.375
FDAMDD : 0.307
Skin Sensitization : 0.946
Carcinogencity : 0.527
Eye Corrosion : 0.498
Eye Irritation : 0.956
Respiratory Toxicity : 0.964
Bioconcentration Factor : 0.884
IGC50 : 5.182
LC50FM : 5.902
LC50DM : 5.022
NR-AR : 0.257
NR-AR-LBD: 0.031
NR-AhR : 0.236
NR-Aromatase : 0.298
NR-ER : 0.508
NR-ER-LBD : 0.049
NR-PPAR-gamma : 0.982
SR-ARE : 0.767
SR-ATAD5 : 0.41
SR-HSE : 0.649
SR-MMP : 0.946
SR-p53 : 0.708
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 9
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 10.477
t1/2 : 0.928
|