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Details of : p-hydroxycinnamaldehyde
Canonical Smiles : C1=CC(=CC=C1C=CC=O)O
Inchi Key : CJXMVKYNVIGQBS-OWOJBTEDSA-N
IUPAC : (E)-3-(4-hydroxyphenyl)prop-2-enal
Pubchem ID : 641301
Smiles : O=CC=Cc1ccc(O)cc1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 148.05
Volume : 160.062
Density : 0.925
nHA : 2
nHD : 1
nRot : 2
nRing : 1
Max Ring : 6
nHet: 2
fChar : 0
nRig : 8
Flexibility : 0.25
Stereo Centers : 0
TPSA : 37.3
logS : -1.623
logP: 1.76
logD7.4 : 1.477
ABSORPTION
Caco-2 Permeability : -4.555
MDCK Permeability : 0.0000150838
Pgp-inhibitor : 0
Pgp-substrate : 0.026
HIA : 0.008
F20% : 0.005
F30% : 0.019
DISTRIBUTION
PPB : 0.80244
VD : 1.048
BBB Penetration : 0.597
Fu : 0.178101
METABOLISM
CYP 1A2 inhibitor : 0.867
CYP 1A2 substrate : 0.103
CYP 2C19 inhibitor : 0.188
CYP 2C19 substrate : 0.097
CYP 2C9 inhibitor : 0.092
CYP 2C9 substrate : 0.92
CYP 2D6 inhibitor : 0.015
CYP 2D6 substrate : 0.885
CYP 3A4 inhibitor : 0.034
CYP 3A4 substrate : 0.228
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MEDICINAL CHEMISTRY
QED : 0.511
SAscore : 2.167
Fsp : 0
MCE-18 : 5
NPscore : 1.333
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.032
H-HT : 0.268
DILI : 0.135
AMES Toxicity : 0.832
Rat Oral Acute Toxicity : 0.945
FDAMDD : 0.356
Skin Sensitization : 0.954
Carcinogencity : 0.682
Eye Corrosion : 0.351
Eye Irritation : 0.99
Respiratory Toxicity : 0.935
Bioconcentration Factor : 0.849
IGC50 : 4.531
LC50FM : 5.204
LC50DM : 5.269
NR-AR : 0.059
NR-AR-LBD: 0.122
NR-AhR : 0.084
NR-Aromatase : 0.016
NR-ER : 0.583
NR-ER-LBD : 0.057
NR-PPAR-gamma : 0.004
SR-ARE : 0.618
SR-ATAD5 : 0.272
SR-HSE : 0.372
SR-MMP : 0.685
SR-p53 : 0.747
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 3
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 3
EXCRETION
CL : 10.138
t1/2 : 0.897
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