Canonical Smiles : CC=1C(OC2(C1C)OC(CCC2)C)=O
Inchi Key : DDVFHERXRGWVAP-UHFFFAOYSA-N
IUPAC : 3,4,7-Trimethyl-1,6-dioxaspiro(4-5)dec-3-en-2-one
Pubchem ID :
Smiles : CC1=C(C)C2(CCCC(C)O2)OC1=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 196.11
Volume : 202.797
Density : 0.967
nHA : 3
nHD : 0
nRot : 0
nRing : 2
Max Ring : 6
nHet: 3
fChar : 0
nRig : 12
Flexibility : 0
Stereo Centers : 2
TPSA : 35.53
logS : -2.13
logP: 2.185
logD7.4 : 2.422
ABSORPTION
Caco-2 Permeability : -4.502
MDCK Permeability : 0.0000235985
Pgp-inhibitor : 0.008
Pgp-substrate : 0.002
HIA : 0.002
F20% : 0.033
F30% : 0.343
DISTRIBUTION
PPB : 0.675783
VD : 1.68
BBB Penetration : 0.29
Fu : 0.280815
METABOLISM
CYP 1A2 inhibitor : 0.339
CYP 1A2 substrate : 0.905
CYP 2C19 inhibitor : 0.281
CYP 2C19 substrate : 0.924
CYP 2C9 inhibitor : 0.081
CYP 2C9 substrate : 0.082
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.494
CYP 3A4 inhibitor : 0.061
CYP 3A4 substrate : 0.497
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MEDICINAL CHEMISTRY
QED : 0.557
SAscore : 4.502
Fsp : 0.727
MCE-18 : 45.842
NPscore : 2.03
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.008
H-HT : 0.215
DILI : 0.548
AMES Toxicity : 0.8
Rat Oral Acute Toxicity : 0.022
FDAMDD : 0.063
Skin Sensitization : 0.606
Carcinogencity : 0.538
Eye Corrosion : 0.751
Eye Irritation : 0.699
Respiratory Toxicity : 0.07
Bioconcentration Factor : 0.568
IGC50 : 2.496
LC50FM : 2.684
LC50DM : 3.756
NR-AR : 0.215
NR-AR-LBD: 0.023
NR-AhR : 0.04
NR-Aromatase : 0.32
NR-ER : 0.069
NR-ER-LBD : 0.099
NR-PPAR-gamma : 0.006
SR-ARE : 0.047
SR-ATAD5 : 0.008
SR-HSE : 0.023
SR-MMP : 0.021
SR-p53 : 0.44
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 14.932
t1/2 : 0.57
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