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Details of : 2,4,5-Trimethylbenzaldehyde
Canonical Smiles : CC1=CC(=C(C=C1C)C=O)C
Inchi Key : LROJZZICACKNJL-UHFFFAOYSA-N
IUPAC : 2,4,5-trimethylbenzaldehyde
Pubchem ID : 22013
Smiles : CC1=CC(=C(C=C1C)C=O)C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 148.09
Volume : 171.204
Density : 0.865
nHA : 1
nHD : 0
nRot : 1
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 7
Flexibility : 0.143
Stereo Centers : 0
TPSA : 17.07
logS : -3.342
logP: 3.113
logD7.4 : 2.913
ABSORPTION
Caco-2 Permeability : -4.475
MDCK Permeability : 0.0000200366
Pgp-inhibitor : 0.001
Pgp-substrate : 0.034
HIA : 0.004
F20% : 0.239
F30% : 0.054
DISTRIBUTION
PPB : 0.883313
VD : 1.18
BBB Penetration : 0.976
Fu : 0.098552
METABOLISM
CYP 1A2 inhibitor : 0.874
CYP 1A2 substrate : 0.934
CYP 2C19 inhibitor : 0.504
CYP 2C19 substrate : 0.808
CYP 2C9 inhibitor : 0.078
CYP 2C9 substrate : 0.686
CYP 2D6 inhibitor : 0.022
CYP 2D6 substrate : 0.888
CYP 3A4 inhibitor : 0.046
CYP 3A4 substrate : 0.346
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MEDICINAL CHEMISTRY
QED : 0.559
SAscore : 2.047
Fsp : 0.3
MCE-18 : 7
NPscore : -0.297
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 : 0.013
H-HT : 0.025
DILI : 0.113
AMES Toxicity : 0.251
Rat Oral Acute Toxicity : 0.024
FDAMDD : 0.848
Skin Sensitization : 0.286
Carcinogencity : 0.225
Eye Corrosion : 0.98
Eye Irritation : 0.997
Respiratory Toxicity : 0.93
Bioconcentration Factor : 0.676
IGC50 : 3.373
LC50FM : 4.283
LC50DM : 4.898
NR-AR : 0.041
NR-AR-LBD: 0.005
NR-AhR : 0.014
NR-Aromatase : 0.006
NR-ER : 0.208
NR-ER-LBD : 0.024
NR-PPAR-gamma : 0.003
SR-ARE : 0.02
SR-ATAD5 : 0.007
SR-HSE : 0.017
SR-MMP : 0.009
SR-p53 : 0.041
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 : 5.406
t1/2 : 0.393
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