Canonical Smiles : CC1CCOC(C1)C=C(C)C
Inchi Key : CZCBTSFUTPZVKJ-UHFFFAOYSA-N
IUPAC : 4-methyl-2-(2-methylprop-1-enyl)oxane
Pubchem ID : 27866
Smiles : CC(C)=CC1CC(C)CCO1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 154.14
Volume : 179.114
Density : 0.861
nHA : 1
nHD : 0
nRot : 1
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 7
Flexibility : 0.143
Stereo Centers : 2
TPSA : 9.23
logS : -2.927
logP: 3.377
logD7.4 : 3.106
ABSORPTION
Caco-2 Permeability : -4.273
MDCK Permeability : 0.0000237856
Pgp-inhibitor : 0.007
Pgp-substrate : 0.002
HIA : 0.004
F20% : 0.217
F30% : 0.019
DISTRIBUTION
PPB : 0.900025
VD : 1.333
BBB Penetration : 0.725
Fu : 0.0700066
METABOLISM
CYP 1A2 inhibitor : 0.562
CYP 1A2 substrate : 0.782
CYP 2C19 inhibitor : 0.231
CYP 2C19 substrate : 0.899
CYP 2C9 inhibitor : 0.085
CYP 2C9 substrate : 0.301
CYP 2D6 inhibitor : 0.006
CYP 2D6 substrate : 0.212
CYP 3A4 inhibitor : 0.034
CYP 3A4 substrate : 0.366
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MEDICINAL CHEMISTRY
QED : 0.528
SAscore : 3.744
Fsp : 0.8
MCE-18 : 15.333
NPscore : 2.336
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.018
H-HT : 0.814
DILI : 0.267
AMES Toxicity : 0.338
Rat Oral Acute Toxicity : 0.015
FDAMDD : 0.031
Skin Sensitization : 0.717
Carcinogencity : 0.403
Eye Corrosion : 0.235
Eye Irritation : 0.958
Respiratory Toxicity : 0.153
Bioconcentration Factor : 2.376
IGC50 : 3.082
LC50FM : 4.063
LC50DM : 5.248
NR-AR : 0.003
NR-AR-LBD: 0.003
NR-AhR : 0.007
NR-Aromatase : 0.006
NR-ER : 0.095
NR-ER-LBD : 0.173
NR-PPAR-gamma : 0.003
SR-ARE : 0.021
SR-ATAD5 : 0.003
SR-HSE : 0.482
SR-MMP : 0.059
SR-p53 : 0.005
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 13.673
t1/2 : 0.26
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