Canonical Smiles : CCCCCCC=O
Inchi Key : FXHGMKSSBGDXIY-UHFFFAOYSA-N
IUPAC : heptanal
Pubchem ID : 8130
Smiles : CCCCCCC=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 114.1
Volume : 135.782
Density : 0.84
nHA : 1
nHD : 0
nRot : 5
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 1
Flexibility : 5
Stereo Centers : 0
TPSA : 17.07
logS : -1.789
logP: 2.169
logD7.4 : 2.055
ABSORPTION
Caco-2 Permeability : -4.39
MDCK Permeability : 0.0000229909
Pgp-inhibitor : 0.004
Pgp-substrate : 0.003
HIA : 0.004
F20% : 0.96
F30% : 0.967
DISTRIBUTION
PPB : 0.328415
VD : 1.343
BBB Penetration : 0.991
Fu : 0.689019
METABOLISM
CYP 1A2 inhibitor : 0.652
CYP 1A2 substrate : 0.768
CYP 2C19 inhibitor : 0.117
CYP 2C19 substrate : 0.56
CYP 2C9 inhibitor : 0.055
CYP 2C9 substrate : 0.763
CYP 2D6 inhibitor : 0.03
CYP 2D6 substrate : 0.327
CYP 3A4 inhibitor : 0.026
CYP 3A4 substrate : 0.129
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MEDICINAL CHEMISTRY
QED : 0.395
SAscore : 1.989
Fsp : 0.857
MCE-18 : 0
NPscore : 1.733
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 : 0.132
H-HT : 0.024
DILI : 0.042
AMES Toxicity : 0.398
Rat Oral Acute Toxicity : 0.084
FDAMDD : 0.026
Skin Sensitization : 0.96
Carcinogencity : 0.296
Eye Corrosion : 0.993
Eye Irritation : 0.989
Respiratory Toxicity : 0.964
Bioconcentration Factor : 0.684
IGC50 : 3.596
LC50FM : 4.002
LC50DM : 4.221
NR-AR : 0.012
NR-AR-LBD: 0.004
NR-AhR : 0.019
NR-Aromatase : 0.022
NR-ER : 0.471
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.064
SR-ARE : 0.025
SR-ATAD5 : 0.009
SR-HSE : 0.17
SR-MMP : 0.012
SR-p53 : 0.623
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 : 6.886
t1/2 : 0.654
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