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Details of : Lauraldehyde
Canonical Smiles : CCCCCCCCCCCC=O
Inchi Key : HFJRKMMYBMWEAD-UHFFFAOYSA-N
IUPAC : dodecanal
Pubchem ID : 8194
Smiles : CCCCCCCCCCCC=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 184.18
Volume : 222.262
Density : 0.829
nHA : 1
nHD : 0
nRot : 10
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 1
Flexibility : 10
Stereo Centers : 0
TPSA : 17.07
logS : -4.024
logP: 4.42
logD7.4 : 3.521
ABSORPTION
Caco-2 Permeability : -4.644
MDCK Permeability : 0.0000170884
Pgp-inhibitor : 0.046
Pgp-substrate : 0.001
HIA : 0.003
F20% : 0.993
F30% : 0.998
DISTRIBUTION
PPB : 0.746337
VD : 2.483
BBB Penetration : 0.989
Fu : 0.102276
METABOLISM
CYP 1A2 inhibitor : 0.745
CYP 1A2 substrate : 0.305
CYP 2C19 inhibitor : 0.444
CYP 2C19 substrate : 0.122
CYP 2C9 inhibitor : 0.279
CYP 2C9 substrate : 0.898
CYP 2D6 inhibitor : 0.105
CYP 2D6 substrate : 0.18
CYP 3A4 inhibitor : 0.152
CYP 3A4 substrate : 0.074
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MEDICINAL CHEMISTRY
QED : 0.369
SAscore : 1.887
Fsp : 0.917
MCE-18 : 0
NPscore : 1.067
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 2
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.26
H-HT : 0.017
DILI : 0.066
AMES Toxicity : 0.049
Rat Oral Acute Toxicity : 0.027
FDAMDD : 0.027
Skin Sensitization : 0.969
Carcinogencity : 0.257
Eye Corrosion : 0.993
Eye Irritation : 0.971
Respiratory Toxicity : 0.964
Bioconcentration Factor : 2.26
IGC50 : 4.945
LC50FM : 5.428
LC50DM : 4.861
NR-AR : 0.019
NR-AR-LBD: 0.003
NR-AhR : 0.022
NR-Aromatase : 0.067
NR-ER : 0.707
NR-ER-LBD : 0.009
NR-PPAR-gamma : 0.441
SR-ARE : 0.061
SR-ATAD5 : 0.014
SR-HSE : 0.477
SR-MMP : 0.032
SR-p53 : 0.253
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 : 4.147
t1/2 : 0.315
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