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Details of : Acetovanillone
Canonical Smiles : CC(=O)C1=CC(=C(C=C1)O)OC
Inchi Key : DFYRUELUNQRZTB-UHFFFAOYSA-N
IUPAC : 1-(4-hydroxy-3-methoxyphenyl)ethanone
Pubchem ID : 2214
Smiles : COc1cc(C(C)=O)ccc1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 166.06
Volume : 171.489
Density : 0.968
nHA : 3
nHD : 1
nRot : 2
nRing : 1
Max Ring : 6
nHet: 3
fChar : 0
nRig : 7
Flexibility : 0.286
Stereo Centers : 0
TPSA : 46.53
logS : -1.517
logP: 1.244
logD7.4 : 1.318
ABSORPTION
Caco-2 Permeability : -4.501
MDCK Permeability : 0.0000182261
Pgp-inhibitor : 0.001
Pgp-substrate : 0.014
HIA : 0.006
F20% : 0.003
F30% : 0.242
DISTRIBUTION
PPB : 0.769235
VD : 0.774
BBB Penetration : 0.506
Fu : 0.236084
METABOLISM
CYP 1A2 inhibitor : 0.945
CYP 1A2 substrate : 0.934
CYP 2C19 inhibitor : 0.387
CYP 2C19 substrate : 0.262
CYP 2C9 inhibitor : 0.158
CYP 2C9 substrate : 0.859
CYP 2D6 inhibitor : 0.113
CYP 2D6 substrate : 0.826
CYP 3A4 inhibitor : 0.11
CYP 3A4 substrate : 0.335
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MEDICINAL CHEMISTRY
QED : 0.679
SAscore : 1.579
Fsp : 0.222
MCE-18 : 7
NPscore : 0.373
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.036
H-HT : 0.029
DILI : 0.383
AMES Toxicity : 0.117
Rat Oral Acute Toxicity : 0.06
FDAMDD : 0.042
Skin Sensitization : 0.187
Carcinogencity : 0.401
Eye Corrosion : 0.884
Eye Irritation : 0.99
Respiratory Toxicity : 0.1
Bioconcentration Factor : 0.599
IGC50 : 3.057
LC50FM : 3.397
LC50DM : 4.1
NR-AR : 0.027
NR-AR-LBD: 0.007
NR-AhR : 0.216
NR-Aromatase : 0.012
NR-ER : 0.12
NR-ER-LBD : 0.014
NR-PPAR-gamma : 0.005
SR-ARE : 0.054
SR-ATAD5 : 0.128
SR-HSE : 0.038
SR-MMP : 0.062
SR-p53 : 0.032
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 9.113
t1/2 : 0.901
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