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Details of : α-Terpinyl Acetate
Canonical Smiles : CC1=CCC(CC1)C(C)(C)OC(=O)C
Inchi Key : IGODOXYLBBXFDW-UHFFFAOYSA-N
IUPAC : 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate
Pubchem ID : 111037
Smiles : CC1=CCC(CC1)C(C)(C)OC(=O)C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 196.15
Volume : 219.859
Density : 0.892
nHA : 2
nHD : 0
nRot : 3
nRing : 1
Max Ring : 6
nHet: 2
fChar : 0
nRig : 7
Flexibility : 0.429
Stereo Centers : 1
TPSA : 26.3
logS : -2.946
logP: 4.019
logD7.4 : 2.936
ABSORPTION
Caco-2 Permeability : -4.4
MDCK Permeability : 0.0000225413
Pgp-inhibitor : 0.012
Pgp-substrate : 0.001
HIA : 0.004
F20% : 0.557
F30% : 0.093
DISTRIBUTION
PPB : 0.915868
VD : 1.829
BBB Penetration : 0.932
Fu : 0.165896
METABOLISM
CYP 1A2 inhibitor : 0.436
CYP 1A2 substrate : 0.111
CYP 2C19 inhibitor : 0.164
CYP 2C19 substrate : 0.743
CYP 2C9 inhibitor : 0.129
CYP 2C9 substrate : 0.55
CYP 2D6 inhibitor : 0.015
CYP 2D6 substrate : 0.186
CYP 3A4 inhibitor : 0.036
CYP 3A4 substrate : 0.258
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MEDICINAL CHEMISTRY
QED : 0.501
SAscore : 3.211
Fsp : 0.75
MCE-18 : 21.429
NPscore : 2.192
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.006
H-HT : 0.718
DILI : 0.187
AMES Toxicity : 0.002
Rat Oral Acute Toxicity : 0.01
FDAMDD : 0.191
Skin Sensitization : 0.921
Carcinogencity : 0.861
Eye Corrosion : 0.956
Eye Irritation : 0.979
Respiratory Toxicity : 0.266
Bioconcentration Factor : 0.924
IGC50 : 2.575
LC50FM : 3.455
LC50DM : 4.802
NR-AR : 0.025
NR-AR-LBD: 0.005
NR-AhR : 0.014
NR-Aromatase : 0.004
NR-ER : 0.14
NR-ER-LBD : 0.108
NR-PPAR-gamma : 0.004
SR-ARE : 0.02
SR-ATAD5 : 0.004
SR-HSE : 0.124
SR-MMP : 0.019
SR-p53 : 0.005
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 6.554
t1/2 : 0.439
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