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Plant List having: butyl ester with ester butyl glycolate (CAS) 1,2- | 1 | Pavetta indica |
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Details of : butyl ester with ester butyl glycolate (CAS) 1,2-
Canonical Smiles : CCCCOC(=O)COC(=O)C1=CC=CC=C1C(=O)OCCCC
Inchi Key : GOJCZVPJCKEBQV-UHFFFAOYSA-N
IUPAC : 2-O-(2-butoxy-2-oxoethyl) 1-O-butyl benzene-1,2-dicarboxylate
Pubchem ID : 6819
Smiles : CCCCOC(=O)COC(=O)c1ccccc1C(=O)OCCCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 336.16
Volume : 348.25
Density : 0.965
nHA : 6
nHD : 0
nRot : 13
nRing : 1
Max Ring : 6
nHet: 6
fChar : 0
nRig : 9
Flexibility : 1.444
Stereo Centers : 0
TPSA : 78.9
logS : -4.302
logP: 3.852
logD7.4 : 2.983
ABSORPTION
Caco-2 Permeability : -4.563
MDCK Permeability : 0.0000334123
Pgp-inhibitor : 0.914
Pgp-substrate : 0
HIA : 0.002
F20% : 0.995
F30% : 0.995
DISTRIBUTION
PPB : 0.911346
VD : 0.497
BBB Penetration : 0.065
Fu : 0.0410037
METABOLISM
CYP 1A2 inhibitor : 0.979
CYP 1A2 substrate : 0.184
CYP 2C19 inhibitor : 0.945
CYP 2C19 substrate : 0.064
CYP 2C9 inhibitor : 0.897
CYP 2C9 substrate : 0.143
CYP 2D6 inhibitor : 0.497
CYP 2D6 substrate : 0.079
CYP 3A4 inhibitor : 0.55
CYP 3A4 substrate : 0.128
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MEDICINAL CHEMISTRY
QED : 0.371
SAscore : 1.95
Fsp : 0.5
MCE-18 : 8
NPscore : -0.342
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.146
H-HT : 0.008
DILI : 0.728
AMES Toxicity : 0.008
Rat Oral Acute Toxicity : 0.002
FDAMDD : 0.004
Skin Sensitization : 0.844
Carcinogencity : 0.128
Eye Corrosion : 0.615
Eye Irritation : 0.979
Respiratory Toxicity : 0.016
Bioconcentration Factor : 0.856
IGC50 : 4.615
LC50FM : 4.959
LC50DM : 4.211
NR-AR : 0.088
NR-AR-LBD: 0.019
NR-AhR : 0.046
NR-Aromatase : 0.071
NR-ER : 0.262
NR-ER-LBD : 0.076
NR-PPAR-gamma : 0.02
SR-ARE : 0.021
SR-ATAD5 : 0.068
SR-HSE : 0.469
SR-MMP : 0.016
SR-p53 : 0.05
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 13.57
t1/2 : 0.688
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