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Details of : (E,E)-Dodecanal
Canonical Smiles : Cccccccccccc=Cc=O.Cccccccccccc=O
Inchi Key : Pnphrovatxnshf-Ueigimkusa-N
IUPAC : Dodecanal;(E)-Tetradec-2-Enal
Pubchem ID : 88698528
Smiles : CCCCCCCCCCCC=CC=O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 210.2
Volume : 254.218
Density : 0.827
nHA : 1
nHD : 0
nRot : 11
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 2
Flexibility : 5.5
Stereo Centers : 0
TPSA : 17.07
logS : -5.402
logP: 5.815
logD7.4 : 3.893
ABSORPTION
Caco-2 Permeability : -4.657
MDCK Permeability : 0.0000201422
Pgp-inhibitor : 0.015
Pgp-substrate : 0.001
HIA : 0.006
F20% : 0.962
F30% : 0.971
DISTRIBUTION
PPB : 0.968897
VD : 2.017
BBB Penetration : 0.925
Fu : 0.0221415
METABOLISM
CYP 1A2 inhibitor : 0.91
CYP 1A2 substrate : 0.29
CYP 2C19 inhibitor : 0.661
CYP 2C19 substrate : 0.416
CYP 2C9 inhibitor : 0.341
CYP 2C9 substrate : 0.951
CYP 2D6 inhibitor : 0.112
CYP 2D6 substrate : 0.35
CYP 3A4 inhibitor : 0.342
CYP 3A4 substrate : 0.09
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MEDICINAL CHEMISTRY
QED : 0.275
SAscore : 2.185
Fsp : 0.786
MCE-18 : 0
NPscore : 1.484
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 2
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.051
H-HT : 0.28
DILI : 0.038
AMES Toxicity : 0.205
Rat Oral Acute Toxicity : 0.255
FDAMDD : 0.595
Skin Sensitization : 0.976
Carcinogencity : 0.469
Eye Corrosion : 0.989
Eye Irritation : 0.964
Respiratory Toxicity : 0.965
Bioconcentration Factor : 2.597
IGC50 : 5.313
LC50FM : 5.837
LC50DM : 5.919
NR-AR : 0.016
NR-AR-LBD: 0.003
NR-AhR : 0.003
NR-Aromatase : 0.036
NR-ER : 0.186
NR-ER-LBD : 0.005
NR-PPAR-gamma : 0.106
SR-ARE : 0.091
SR-ATAD5 : 0.003
SR-HSE : 0.252
SR-MMP : 0.036
SR-p53 : 0.64
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 2.535
t1/2 : 0.261
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