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Details of : Cinnamic aldehyde
Canonical Smiles : C1=CC=C(C=C1)C=CC=O
Inchi Key : KJPRLNWUNMBNBZ-QPJJXVBHSA-N
IUPAC : (E)-3-phenylprop-2-enal
Pubchem ID : 637511
Smiles : C1=CC=C(C=C1)C=CC=O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 132.06
Volume : 151.272
Density : 0.873
nHA : 1
nHD : 0
nRot : 2
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 8
Flexibility : 0.25
Stereo Centers : 0
TPSA : 17.07
logS : -2.039
logP: 2.174
logD7.4 : 2.07
ABSORPTION
Caco-2 Permeability : -4.467
MDCK Permeability : 0.0000211761
Pgp-inhibitor : 0
Pgp-substrate : 0.005
HIA : 0.013
F20% : 0.006
F30% : 0.004
DISTRIBUTION
PPB : 0.878658
VD : 1.629
BBB Penetration : 0.981
Fu : 0.11539
METABOLISM
CYP 1A2 inhibitor : 0.938
CYP 1A2 substrate : 0.29
CYP 2C19 inhibitor : 0.234
CYP 2C19 substrate : 0.664
CYP 2C9 inhibitor : 0.104
CYP 2C9 substrate : 0.686
CYP 2D6 inhibitor : 0.005
CYP 2D6 substrate : 0.838
CYP 3A4 inhibitor : 0.007
CYP 3A4 substrate : 0.242
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MEDICINAL CHEMISTRY
QED : 0.443
SAscore : 1.933
Fsp : 0
MCE-18 : 4
NPscore : 0.81
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.032
H-HT : 0.365
DILI : 0.146
AMES Toxicity : 0.869
Rat Oral Acute Toxicity : 0.743
FDAMDD : 0.484
Skin Sensitization : 0.96
Carcinogencity : 0.535
Eye Corrosion : 0.511
Eye Irritation : 0.993
Respiratory Toxicity : 0.953
Bioconcentration Factor : 1.114
IGC50 : 4.217
LC50FM : 5.045
LC50DM : 5.084
NR-AR : 0.016
NR-AR-LBD: 0.033
NR-AhR : 0.017
NR-Aromatase : 0.013
NR-ER : 0.229
NR-ER-LBD : 0.008
NR-PPAR-gamma : 0.005
SR-ARE : 0.169
SR-ATAD5 : 0.019
SR-HSE : 0.11
SR-MMP : 0.086
SR-p53 : 0.717
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 : 2
EXCRETION
CL : 5.501
t1/2 : 0.813
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