|
Details of : 10-Undecen-1-Al
Canonical Smiles : C=Cccccccccc=O
Inchi Key : Ofhhdsqxfxltkc-Uhfffaoysa-N
IUPAC : Undec-10-Enal
Pubchem ID : 8187
Smiles : C=CCCCCCCCCC=O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 168.15
Volume : 202.33
Density : 0.831
nHA : 1
nHD : 0
nRot : 9
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 2
Flexibility : 4.5
Stereo Centers : 0
TPSA : 17.07
logS : -3.134
logP: 3.589
logD7.4 : 3.104
ABSORPTION
Caco-2 Permeability : -4.629
MDCK Permeability : 0.0000206841
Pgp-inhibitor : 0.025
Pgp-substrate : 0
HIA : 0.006
F20% : 0.882
F30% : 0.59
DISTRIBUTION
PPB : 0.700577
VD : 1.29
BBB Penetration : 0.996
Fu : 0.166768
METABOLISM
CYP 1A2 inhibitor : 0.68
CYP 1A2 substrate : 0.395
CYP 2C19 inhibitor : 0.328
CYP 2C19 substrate : 0.219
CYP 2C9 inhibitor : 0.179
CYP 2C9 substrate : 0.86
CYP 2D6 inhibitor : 0.112
CYP 2D6 substrate : 0.588
CYP 3A4 inhibitor : 0.305
CYP 3A4 substrate : 0.115
|
|
MEDICINAL CHEMISTRY
QED : 0.292
SAscore : 2.26
Fsp : 0.727
MCE-18 : 0
NPscore : 1.316
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 2
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.086
H-HT : 0.024
DILI : 0.029
AMES Toxicity : 0.542
Rat Oral Acute Toxicity : 0.042
FDAMDD : 0.036
Skin Sensitization : 0.976
Carcinogencity : 0.195
Eye Corrosion : 0.994
Eye Irritation : 0.989
Respiratory Toxicity : 0.961
Bioconcentration Factor : 1.408
IGC50 : 4.338
LC50FM : 5.157
LC50DM : 4.774
NR-AR : 0.016
NR-AR-LBD: 0.004
NR-AhR : 0.034
NR-Aromatase : 0.032
NR-ER : 0.681
NR-ER-LBD : 0.008
NR-PPAR-gamma : 0.417
SR-ARE : 0.055
SR-ATAD5 : 0.025
SR-HSE : 0.752
SR-MMP : 0.038
SR-p53 : 0.701
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 : 2
EXCRETION
CL : 4.618
t1/2 : 0.47
|
|