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Details of : 2-(2-Hydroxyvinyl)-1- methyl-4-propoxyphthalate
Canonical Smiles : OC=CC1(C(C(=O)[O-])(C=CC(=C1)OCCC)C)C(=O)[O-]
Inchi Key : AMMDVSAUNKXYPR-UHFFFAOYSA-L
IUPAC :
Pubchem ID :
Smiles : CCCOC1=CC(CC=O)(C(=O)O)C(C)(C(=O)O)C=C1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 282.11
Volume : 281.703
Density : 1.001
nHA : 6
nHD : 2
nRot : 7
nRing : 1
Max Ring : 6
nHet: 6
fChar : 0
nRig : 9
Flexibility : 0.778
Stereo Centers : 2
TPSA : 100.9
logS : -1.143
logP: 0.78
logD7.4 : 0.039
ABSORPTION
Caco-2 Permeability : -5.787
MDCK Permeability : 0.0000399707
Pgp-inhibitor : 0
Pgp-substrate : 0.003
HIA : 0.455
F20% : 0.137
F30% : 0.009
DISTRIBUTION
PPB : 0.559624
VD : 0.217
BBB Penetration : 0.566
Fu : 0.517899
METABOLISM
CYP 1A2 inhibitor : 0.004
CYP 1A2 substrate : 0.678
CYP 2C19 inhibitor : 0.017
CYP 2C19 substrate : 0.084
CYP 2C9 inhibitor : 0.011
CYP 2C9 substrate : 0.725
CYP 2D6 inhibitor : 0.003
CYP 2D6 substrate : 0.061
CYP 3A4 inhibitor : 0.047
CYP 3A4 substrate : 0.12
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MEDICINAL CHEMISTRY
QED : 0.688
SAscore : 4.27
Fsp : 0.5
MCE-18 : 26.286
NPscore : 0.932
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.004
H-HT : 0.315
DILI : 0.006
AMES Toxicity : 0.04
Rat Oral Acute Toxicity : 0.078
FDAMDD : 0.169
Skin Sensitization : 0.773
Carcinogencity : 0.079
Eye Corrosion : 0.999
Eye Irritation : 0.873
Respiratory Toxicity : 0.906
Bioconcentration Factor : 0.107
IGC50 : 2.79
LC50FM : 3.872
LC50DM : 3.998
NR-AR : 0.546
NR-AR-LBD: 0.684
NR-AhR : 0.103
NR-Aromatase : 0.576
NR-ER : 0.321
NR-ER-LBD : 0.09
NR-PPAR-gamma : 0.738
SR-ARE : 0.912
SR-ATAD5 : 0.505
SR-HSE : 0.135
SR-MMP : 0.238
SR-p53 : 0.917
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 1.772
t1/2 : 0.808
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