Canonical Smiles : CCCCCC=O
Inchi Key : JARKCYVAAOWBJS-UHFFFAOYSA-N
IUPAC : hexanal
Pubchem ID : 6184
Smiles : CCCCCC=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 100.09
Volume : 118.486
Density : 0.845
nHA : 1
nHD : 0
nRot : 4
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 1
Flexibility : 4
Stereo Centers : 0
TPSA : 17.07
logS : -1.244
logP: 1.552
logD7.4 : 1.429
ABSORPTION
Caco-2 Permeability : -4.346
MDCK Permeability : 0.0000254953
Pgp-inhibitor : 0.002
Pgp-substrate : 0.004
HIA : 0.004
F20% : 0.854
F30% : 0.741
DISTRIBUTION
PPB : 0.311073
VD : 1.171
BBB Penetration : 0.984
Fu : 0.756102
METABOLISM
CYP 1A2 inhibitor : 0.578
CYP 1A2 substrate : 0.802
CYP 2C19 inhibitor : 0.078
CYP 2C19 substrate : 0.632
CYP 2C9 inhibitor : 0.03
CYP 2C9 substrate : 0.708
CYP 2D6 inhibitor : 0.022
CYP 2D6 substrate : 0.373
CYP 3A4 inhibitor : 0.019
CYP 3A4 substrate : 0.147
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MEDICINAL CHEMISTRY
QED : 0.388
SAscore : 2.053
Fsp : 0.833
MCE-18 : 0
NPscore : 1.829
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 : 0.11
H-HT : 0.027
DILI : 0.038
AMES Toxicity : 0.556
Rat Oral Acute Toxicity : 0.132
FDAMDD : 0.025
Skin Sensitization : 0.957
Carcinogencity : 0.185
Eye Corrosion : 0.993
Eye Irritation : 0.991
Respiratory Toxicity : 0.964
Bioconcentration Factor : 0.604
IGC50 : 3.338
LC50FM : 3.83
LC50DM : 4.069
NR-AR : 0.012
NR-AR-LBD: 0.005
NR-AhR : 0.019
NR-Aromatase : 0.018
NR-ER : 0.357
NR-ER-LBD : 0.008
NR-PPAR-gamma : 0.038
SR-ARE : 0.022
SR-ATAD5 : 0.008
SR-HSE : 0.094
SR-MMP : 0.01
SR-p53 : 0.633
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 : 7.511
t1/2 : 0.708
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