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Details of : 2-methyl-2-pentenal
Canonical Smiles : CCC=C(C)C=O
Inchi Key : IDEYZABHVQLHAF-GQCTYLIASA-N
IUPAC : (E)-2-methylpent-2-enal
Pubchem ID : 5319754
Smiles : CCC=C(C)C=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 98.07
Volume : 115.85
Density : 0.847
nHA : 1
nHD : 0
nRot : 2
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 2
Flexibility : 1
Stereo Centers : 0
TPSA : 17.07
logS : -1.225
logP: 1.672
logD7.4 : 1.292
ABSORPTION
Caco-2 Permeability : -4.213
MDCK Permeability : 0.0000279441
Pgp-inhibitor : 0
Pgp-substrate : 0.01
HIA : 0.019
F20% : 0.009
F30% : 0.007
DISTRIBUTION
PPB : 0.518838
VD : 1.398
BBB Penetration : 0.999
Fu : 0.586679
METABOLISM
CYP 1A2 inhibitor : 0.593
CYP 1A2 substrate : 0.804
CYP 2C19 inhibitor : 0.167
CYP 2C19 substrate : 0.876
CYP 2C9 inhibitor : 0.021
CYP 2C9 substrate : 0.891
CYP 2D6 inhibitor : 0.019
CYP 2D6 substrate : 0.8
CYP 3A4 inhibitor : 0.012
CYP 3A4 substrate : 0.223
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MEDICINAL CHEMISTRY
QED : 0.378
SAscore : 3.087
Fsp : 0.5
MCE-18 : 0
NPscore : 2.288
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.01
H-HT : 0.383
DILI : 0.024
AMES Toxicity : 0.031
Rat Oral Acute Toxicity : 0.053
FDAMDD : 0.777
Skin Sensitization : 0.827
Carcinogencity : 0.673
Eye Corrosion : 0.992
Eye Irritation : 0.991
Respiratory Toxicity : 0.901
Bioconcentration Factor : 0.529
IGC50 : 3
LC50FM : 3.869
LC50DM : 4.18
NR-AR : 0.017
NR-AR-LBD: 0.003
NR-AhR : 0.007
NR-Aromatase : 0.006
NR-ER : 0.12
NR-ER-LBD : 0.03
NR-PPAR-gamma : 0.003
SR-ARE : 0.073
SR-ATAD5 : 0.007
SR-HSE : 0.029
SR-MMP : 0.008
SR-p53 : 0.011
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 6.624
t1/2 : 0.842
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