TCMPGID40244
BASIC INFORMATION
Ingredient name:
(111c)octanal
Source database:
TM-MC
Canonical SMILES:
CCCCCCCC=O
Isomeric SMILES:
CCCCCCCC=O
InChI:
InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3/i8-1
InChIKey:
NUJGJRNETVAIRJ-UHFFFAOYSA-N
IUPAC name:
octanal
Molecular formula:
Molecular weight:
128.215
Physicochemical property:
LogS = -2.253, LogD = 2.433, LogP = 2.674
Structure
CROSS REFERENCES
MEDICINAL CHEMISTRY
QED:
0.397
SAscore:
1.946
Fsp3:
0.875
MCE-18:
0.0
NPscore:
1.541
Lipinski Rule:
Accepted
Pfizer Rule:
Accepted
GSK Rule:
Accepted
Golden Triangle:
Rejected
PAINS:
0 alert(s)
ALARM NMR Rule:
1 alert(s)
BMS Rule:
1 alert(s)
Chelator Rule:
0 alert(s)
ADMET PROPERTIES
Absorption
Caco-2 Permeability:
-4.442
MDCK Permeability:
2.08e-05
Pgp-inhibitor:
0.011
Pgp-substrate:
0.002
F20%:
0.984
F30%:
0.986
HIA:
0.003
Distribution
PPB:
37.85%
BBB Penetration:
0.994
VD:
1.617
Fu:
56.63%
Metabolism
CYP1A2 inhibitor:
0.741
CYP1A2 substrate:
0.712
CYP2C19 inhibitor:
0.175
CYP2C19 substrate:
0.481
CYP2C9 inhibitor:
0.103
CYP2C9 substrate:
0.809
CYP2D6 inhibitor:
0.038
CYP2D6 substrate:
0.284
CYP3A4 inhibitor:
0.038
CYP3A4 substrate:
0.115
Excretion
CL:
6.209
T1/2:
0.595
Toxicity
hERG Blockers:
0.157
H-HT:
0.022
DILI:
0.044
AMES Toxicity:
0.273
Rat Oral Acute Toxicity:
0.057
FDAMDD:
0.026
Skin Sensitization:
0.962
Carcinogencity:
0.409
Eye Corrosion:
0.993
Eye Irritation:
0.986
Respiratory Toxicity:
0.964
Environmental Toxicity
Bioconcentration Factors:
0.838
IGC50:
3.919
LC50FM:
4.275
LC50DM:
4.351
Tox21 Pathway
NR-AR:
0.012
NR-AR-LBD:
0.004
NR-AhR:
0.02
NR-Aromatase:
0.028
NR-ER:
0.551
NR-ER-LBD:
0.007
NR-PPAR-gamma:
0.109
SR-ARE:
0.03
SR-ATAD5:
0.009
SR-HSE:
0.274
SR-MMP:
0.014
SR-p53:
0.578
Toxicophore Rules
Acute Toxicity Rule:
0 alert(s)
Genotoxic Carcinogenicity Rule:
0 alert(s)
NonGenotoxic Carcinogenicity Rule:
0 alert(s)
Skin Sensitization Rule:
2 alert(s)
NonBiodegradable Rule:
0 alert(s)
SureChEMBL Rule:
1 alert(s)
Related Herbs
Dev Tool
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