Canonical Smiles : Cc=C(C)C(=O)O
Inchi Key : Uieretooqgiecd-Onegzznksa-N
IUPAC : (E)-2-Methylbut-2-Enoic Acid
Pubchem ID : 125468
Smiles : CC=C(C)C(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 100.05
Volume : 107.344
Density : 0.932
nHA : 2
nHD : 1
nRot : 1
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 2
Flexibility : 0.5
Stereo Centers : 0
TPSA : 37.3
logS : 0.442
logP: 0.796
logD7.4 : 0.472
ABSORPTION
Caco-2 Permeability : -4.588
MDCK Permeability : 0.0000267212
Pgp-inhibitor : 0
Pgp-substrate : 0.003
HIA : 0.009
F20% : 0.003
F30% : 0.04
DISTRIBUTION
PPB : 0.33308
VD : 0.317
BBB Penetration : 0.544
Fu : 0.67873
METABOLISM
CYP 1A2 inhibitor : 0.046
CYP 1A2 substrate : 0.471
CYP 2C19 inhibitor : 0.051
CYP 2C19 substrate : 0.072
CYP 2C9 inhibitor : 0.054
CYP 2C9 substrate : 0.317
CYP 2D6 inhibitor : 0.028
CYP 2D6 substrate : 0.187
CYP 3A4 inhibitor : 0.012
CYP 3A4 substrate : 0.074
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MEDICINAL CHEMISTRY
QED : 0.5
SAscore : 2.682
Fsp : 0.4
MCE-18 : 0
NPscore : 2.338
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.013
H-HT : 0.271
DILI : 0.185
AMES Toxicity : 0.01
Rat Oral Acute Toxicity : 0.41
FDAMDD : 0.015
Skin Sensitization : 0.503
Carcinogencity : 0.126
Eye Corrosion : 0.968
Eye Irritation : 0.996
Respiratory Toxicity : 0.046
Bioconcentration Factor : 0.296
IGC50 : 2.261
LC50FM : 2.417
LC50DM : 2.816
NR-AR : 0.036
NR-AR-LBD: 0.003
NR-AhR : 0.018
NR-Aromatase : 0.004
NR-ER : 0.138
NR-ER-LBD : 0.009
NR-PPAR-gamma : 0.003
SR-ARE : 0.033
SR-ATAD5 : 0.006
SR-HSE : 0.099
SR-MMP : 0.01
SR-p53 : 0.005
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 5.154
t1/2 : 0.897
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