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Details of : 3-Phenylpropanal
Canonical Smiles : C1=Cc=C(C=C1)Ccc=O
Inchi Key : Ygcztxztjxywco-Uhfffaoysa-N
IUPAC : 3-Phenylpropanal
Pubchem ID : 7707
Smiles : O=CCCc1ccccc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 134.07
Volume : 153.908
Density : 0.871
nHA : 1
nHD : 0
nRot : 3
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 7
Flexibility : 0.429
Stereo Centers : 0
TPSA : 17.07
logS : -1.583
logP: 1.454
logD7.4 : 1.637
ABSORPTION
Caco-2 Permeability : -4.366
MDCK Permeability : 0.00002442
Pgp-inhibitor : 0.002
Pgp-substrate : 0.009
HIA : 0.004
F20% : 0.092
F30% : 0.005
DISTRIBUTION
PPB : 0.363042
VD : 1.534
BBB Penetration : 0.972
Fu : 0.509093
METABOLISM
CYP 1A2 inhibitor : 0.651
CYP 1A2 substrate : 0.569
CYP 2C19 inhibitor : 0.274
CYP 2C19 substrate : 0.338
CYP 2C9 inhibitor : 0.031
CYP 2C9 substrate : 0.211
CYP 2D6 inhibitor : 0.223
CYP 2D6 substrate : 0.535
CYP 3A4 inhibitor : 0.025
CYP 3A4 substrate : 0.262
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MEDICINAL CHEMISTRY
QED : 0.576
SAscore : 1.644
Fsp : 0.222
MCE-18 : 4
NPscore : 0.861
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.13
H-HT : 0.071
DILI : 0.049
AMES Toxicity : 0.509
Rat Oral Acute Toxicity : 0.022
FDAMDD : 0.069
Skin Sensitization : 0.962
Carcinogencity : 0.3
Eye Corrosion : 0.983
Eye Irritation : 0.995
Respiratory Toxicity : 0.872
Bioconcentration Factor : 0.754
IGC50 : 3.244
LC50FM : 3.934
LC50DM : 4.357
NR-AR : 0.011
NR-AR-LBD: 0.016
NR-AhR : 0.051
NR-Aromatase : 0.018
NR-ER : 0.647
NR-ER-LBD : 0.01
NR-PPAR-gamma : 0.049
SR-ARE : 0.04
SR-ATAD5 : 0.03
SR-HSE : 0.011
SR-MMP : 0.018
SR-p53 : 0.171
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 7.618
t1/2 : 0.743
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