Canonical Smiles : CC(=O)OC(C)(CCC1C(O1)(C)C)C=C
Inchi Key : SVXOLLYBCSDBKK-UHFFFAOYSA-N
IUPAC : [5-(3,3-dimethyloxiran-2-yl)-3-methylpent-1-en-3-yl] acetate
Pubchem ID : 162476
Smiles : C=CC(C)(CCC1OC1(C)C)OC(C)=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 212.14
Volume : 228.65
Density : 0.928
nHA : 3
nHD : 0
nRot : 6
nRing : 1
Max Ring : 3
nHet: 3
fChar : 0
nRig : 5
Flexibility : 1.2
Stereo Centers : 2
TPSA : 38.83
logS : -1.748
logP: 2.146
logD7.4 : 2.163
ABSORPTION
Caco-2 Permeability : -4.505
MDCK Permeability : 0.0000241619
Pgp-inhibitor : 0.054
Pgp-substrate : 0
HIA : 0.009
F20% : 0.021
F30% : 0.631
DISTRIBUTION
PPB : 0.552973
VD : 1.289
BBB Penetration : 0.971
Fu : 0.525834
METABOLISM
CYP 1A2 inhibitor : 0.024
CYP 1A2 substrate : 0.22
CYP 2C19 inhibitor : 0.03
CYP 2C19 substrate : 0.885
CYP 2C9 inhibitor : 0.015
CYP 2C9 substrate : 0.1
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.315
CYP 3A4 inhibitor : 0.251
CYP 3A4 substrate : 0.382
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MEDICINAL CHEMISTRY
QED : 0.399
SAscore : 3.918
Fsp : 0.75
MCE-18 : 24.095
NPscore : 2.71
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 : 0.012
H-HT : 0.129
DILI : 0.333
AMES Toxicity : 0.029
Rat Oral Acute Toxicity : 0.022
FDAMDD : 0.059
Skin Sensitization : 0.395
Carcinogencity : 0.428
Eye Corrosion : 0.262
Eye Irritation : 0.548
Respiratory Toxicity : 0.527
Bioconcentration Factor : 1.124
IGC50 : 2.514
LC50FM : 3.577
LC50DM : 4.105
NR-AR : 0.011
NR-AR-LBD: 0.01
NR-AhR : 0.004
NR-Aromatase : 0.011
NR-ER : 0.097
NR-ER-LBD : 0.488
NR-PPAR-gamma : 0.008
SR-ARE : 0.031
SR-ATAD5 : 0.007
SR-HSE : 0.037
SR-MMP : 0.071
SR-p53 : 0.073
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 5
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 3
Non Biodegradable Rule : 2
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 2
EXCRETION
CL : 4.249
t1/2 : 0.504
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