Canonical Smiles : CCCCCCCCCCCCCCCCCC=O
Inchi Key : FWWQKRXKHIRPJY-UHFFFAOYSA-N
IUPAC : octadecanal
Pubchem ID : 12533
Smiles : CCCCCCCCCCCCCCCCCC=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 268.28
Volume : 326.038
Density : 0.823
nHA : 1
nHD : 0
nRot : 16
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 1
Flexibility : 16
Stereo Centers : 0
TPSA : 17.07
logS : -6.476
logP: 7.363
logD7.4 : 4.108
ABSORPTION
Caco-2 Permeability : -4.917
MDCK Permeability : 0.0000108708
Pgp-inhibitor : 0.001
Pgp-substrate : 0
HIA : 0.003
F20% : 0.964
F30% : 1
DISTRIBUTION
PPB : 0.952923
VD : 3.62
BBB Penetration : 0.61
Fu : 0.013835
METABOLISM
CYP 1A2 inhibitor : 0.176
CYP 1A2 substrate : 0.187
CYP 2C19 inhibitor : 0.337
CYP 2C19 substrate : 0.06
CYP 2C9 inhibitor : 0.106
CYP 2C9 substrate : 0.946
CYP 2D6 inhibitor : 0.412
CYP 2D6 substrate : 0.086
CYP 3A4 inhibitor : 0.225
CYP 3A4 substrate : 0.037
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MEDICINAL CHEMISTRY
QED : 0.232
SAscore : 1.822
Fsp : 0.944
MCE-18 : 0
NPscore : 0.73
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 2
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.416
H-HT : 0.01
DILI : 0.174
AMES Toxicity : 0.018
Rat Oral Acute Toxicity : 0.016
FDAMDD : 0.033
Skin Sensitization : 0.978
Carcinogencity : 0.096
Eye Corrosion : 0.994
Eye Irritation : 0.937
Respiratory Toxicity : 0.963
Bioconcentration Factor : 2.109
IGC50 : 5.615
LC50FM : 5.986
LC50DM : 5.54
NR-AR : 0.034
NR-AR-LBD: 0.003
NR-AhR : 0.023
NR-Aromatase : 0.155
NR-ER : 0.55
NR-ER-LBD : 0.019
NR-PPAR-gamma : 0.527
SR-ARE : 0.173
SR-ATAD5 : 0.012
SR-HSE : 0.594
SR-MMP : 0.06
SR-p53 : 0.084
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 : 3.669
t1/2 : 0.107
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