Canonical Smiles : CC1COC2(CCC1C2=C)C
Inchi Key : MYWZEIPXJWLRJT-HGNGGELXSA-N
IUPAC : (1S,4R,5S)-1,4-dimethyl-8-methylidene-2-oxabicyclo[3.2.1]octane
Pubchem ID : 101297655
Smiles : CC1COC2(CCC1C2=C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 152.12
Volume : 170.557
Density : 0.892
nHA : 1
nHD : 0
nRot : 0
nRing : 2
Max Ring : 7
nHet: 1
fChar : 0
nRig : 10
Flexibility : 0
Stereo Centers : 3
TPSA : 9.23
logS : -2.897
logP: 2.276
logD7.4 : 2.074
ABSORPTION
Caco-2 Permeability : -4.456
MDCK Permeability : 0.0000230974
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.003
F20% : 0.003
F30% : 0.005
DISTRIBUTION
PPB : 0.526447
VD : 1.322
BBB Penetration : 0.946
Fu : 0.484524
METABOLISM
CYP 1A2 inhibitor : 0.083
CYP 1A2 substrate : 0.804
CYP 2C19 inhibitor : 0.038
CYP 2C19 substrate : 0.939
CYP 2C9 inhibitor : 0.025
CYP 2C9 substrate : 0.19
CYP 2D6 inhibitor : 0.008
CYP 2D6 substrate : 0.849
CYP 3A4 inhibitor : 0.088
CYP 3A4 substrate : 0.691
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MEDICINAL CHEMISTRY
QED : 0.484
SAscore : 5.228
Fsp : 0.8
MCE-18 : 32
NPscore : 2.769
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.015
H-HT : 0.356
DILI : 0.44
AMES Toxicity : 0.295
Rat Oral Acute Toxicity : 0.059
FDAMDD : 0.187
Skin Sensitization : 0.114
Carcinogencity : 0.689
Eye Corrosion : 0.018
Eye Irritation : 0.723
Respiratory Toxicity : 0.29
Bioconcentration Factor : 2.256
IGC50 : 2.717
LC50FM : 3.126
LC50DM : 4.652
NR-AR : 0.012
NR-AR-LBD: 0.006
NR-AhR : 0.004
NR-Aromatase : 0.028
NR-ER : 0.078
NR-ER-LBD : 0.332
NR-PPAR-gamma : 0.003
SR-ARE : 0.041
SR-ATAD5 : 0.015
SR-HSE : 0.027
SR-MMP : 0.025
SR-p53 : 0.101
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 : 9.602
t1/2 : 0.155
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