Canonical Smiles : CC=C(C=O)C(CC=O)CC(=O)OCCC1=CC=C(C=C1)O
Inchi Key : VPOVFCBNUOUZGG-VAKDEWRISA-N
IUPAC : 2-(4-hydroxyphenyl)ethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate
Pubchem ID : 11652416
Smiles : CC=C(C=O)C(CC=O)CC(=O)OCCc1ccc(O)cc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 304.13
Volume : 319.528
Density : 0.952
nHA : 5
nHD : 1
nRot : 10
nRing : 1
Max Ring : 6
nHet: 5
fChar : 0
nRig : 10
Flexibility : 1
Stereo Centers : 1
TPSA : 80.67
logS : -2.475
logP: 1.315
logD7.4 : 1.449
ABSORPTION
Caco-2 Permeability : -4.599
MDCK Permeability : 0.0000185389
Pgp-inhibitor : 0.001
Pgp-substrate : 0.001
HIA : 0.285
F20% : 0.018
F30% : 0.166
DISTRIBUTION
PPB : 0.57752
VD : 0.754
BBB Penetration : 0.469
Fu : 0.575176
METABOLISM
CYP 1A2 inhibitor : 0.227
CYP 1A2 substrate : 0.095
CYP 2C19 inhibitor : 0.561
CYP 2C19 substrate : 0.078
CYP 2C9 inhibitor : 0.184
CYP 2C9 substrate : 0.823
CYP 2D6 inhibitor : 0.14
CYP 2D6 substrate : 0.294
CYP 3A4 inhibitor : 0.294
CYP 3A4 substrate : 0.262
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MEDICINAL CHEMISTRY
QED : 0.43
SAscore : 3.379
Fsp : 0.353
MCE-18 : 16
NPscore : 1.506
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.027
H-HT : 0.272
DILI : 0.048
AMES Toxicity : 0.367
Rat Oral Acute Toxicity : 0.048
FDAMDD : 0.734
Skin Sensitization : 0.962
Carcinogencity : 0.825
Eye Corrosion : 0.975
Eye Irritation : 0.975
Respiratory Toxicity : 0.781
Bioconcentration Factor : 0.522
IGC50 : 3.841
LC50FM : 4.658
LC50DM : 5.078
NR-AR : 0.009
NR-AR-LBD: 0.385
NR-AhR : 0.129
NR-Aromatase : 0.267
NR-ER : 0.712
NR-ER-LBD : 0.658
NR-PPAR-gamma : 0.784
SR-ARE : 0.306
SR-ATAD5 : 0.259
SR-HSE : 0.038
SR-MMP : 0.735
SR-p53 : 0.915
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 3
EXCRETION
CL : 12.24
t1/2 : 0.926
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