Canonical Smiles : CCCCCCCCC=O
Inchi Key : GYHFUZHODSMOHU-UHFFFAOYSA-N
IUPAC : nonanal
Pubchem ID : 31289
Smiles : CCCCCCCCC=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 142.14
Volume : 170.374
Density : 0.834
nHA : 1
nHD : 0
nRot : 7
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 1
Flexibility : 7
Stereo Centers : 0
TPSA : 17.07
logS : -2.645
logP: 3.147
logD7.4 : 2.731
ABSORPTION
Caco-2 Permeability : -4.495
MDCK Permeability : 0.0000196552
Pgp-inhibitor : 0.026
Pgp-substrate : 0.002
HIA : 0.003
F20% : 0.99
F30% : 0.991
DISTRIBUTION
PPB : 0.472838
VD : 1.857
BBB Penetration : 0.994
Fu : 0.414299
METABOLISM
CYP 1A2 inhibitor : 0.809
CYP 1A2 substrate : 0.608
CYP 2C19 inhibitor : 0.249
CYP 2C19 substrate : 0.356
CYP 2C9 inhibitor : 0.175
CYP 2C9 substrate : 0.842
CYP 2D6 inhibitor : 0.05
CYP 2D6 substrate : 0.254
CYP 3A4 inhibitor : 0.058
CYP 3A4 substrate : 0.103
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MEDICINAL CHEMISTRY
QED : 0.394
SAscore : 1.918
Fsp : 0.889
MCE-18 : 0
NPscore : 1.387
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.181
H-HT : 0.021
DILI : 0.047
AMES Toxicity : 0.175
Rat Oral Acute Toxicity : 0.042
FDAMDD : 0.026
Skin Sensitization : 0.964
Carcinogencity : 0.43
Eye Corrosion : 0.993
Eye Irritation : 0.983
Respiratory Toxicity : 0.963
Bioconcentration Factor : 1.104
IGC50 : 4.251
LC50FM : 4.59
LC50DM : 4.47
NR-AR : 0.012
NR-AR-LBD: 0.004
NR-AhR : 0.02
NR-Aromatase : 0.035
NR-ER : 0.609
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.173
SR-ARE : 0.035
SR-ATAD5 : 0.011
SR-HSE : 0.362
SR-MMP : 0.016
SR-p53 : 0.498
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 : 5.601
t1/2 : 0.526
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