Canonical Smiles : Cc1(C2Cccc3(C2C(O1)(Ccc3)C)C)C
Inchi Key : Pzknyjwhozuwdf-Yprxjgmqsa-N
IUPAC : (1R,4S,8S)-1,3,3,8-Tetramethyl-2-Oxatricyclo[6.3.1.04,12]Dodecane
Pubchem ID : 6452862
Smiles : CC12CCCC3C1C(C)(CCC2)OC3(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 222.2
Volume : 251.117
Density : 0.885
nHA : 1
nHD : 0
nRot : 0
nRing : 3
Max Ring : 11
nHet: 1
fChar : 0
nRig : 14
Flexibility : 0
Stereo Centers : 4
TPSA : 9.23
logS : -4.095
logP: 4.731
logD7.4 : 4.058
ABSORPTION
Caco-2 Permeability : -4.669
MDCK Permeability : 0.0000135546
Pgp-inhibitor : 0.2
Pgp-substrate : 0
HIA : 0.005
F20% : 0.099
F30% : 0.791
DISTRIBUTION
PPB : 0.948109
VD : 2.289
BBB Penetration : 0.54
Fu : 0.0594339
METABOLISM
CYP 1A2 inhibitor : 0.074
CYP 1A2 substrate : 0.706
CYP 2C19 inhibitor : 0.243
CYP 2C19 substrate : 0.951
CYP 2C9 inhibitor : 0.192
CYP 2C9 substrate : 0.428
CYP 2D6 inhibitor : 0.034
CYP 2D6 substrate : 0.596
CYP 3A4 inhibitor : 0.436
CYP 3A4 substrate : 0.366
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MEDICINAL CHEMISTRY
QED : 0.598
SAscore : 4.233
Fsp : 1
MCE-18 : 54.667
NPscore : 2.99
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.016
H-HT : 0.453
DILI : 0.12
AMES Toxicity : 0.031
Rat Oral Acute Toxicity : 0.203
FDAMDD : 0.172
Skin Sensitization : 0.144
Carcinogencity : 0.385
Eye Corrosion : 0.008
Eye Irritation : 0.04
Respiratory Toxicity : 0.952
Bioconcentration Factor : 2.865
IGC50 : 4.158
LC50FM : 4.38
LC50DM : 4.549
NR-AR : 0.001
NR-AR-LBD: 0.003
NR-AhR : 0.001
NR-Aromatase : 0.472
NR-ER : 0.368
NR-ER-LBD : 0.574
NR-PPAR-gamma : 0.004
SR-ARE : 0.038
SR-ATAD5 : 0.002
SR-HSE : 0.024
SR-MMP : 0.64
SR-p53 : 0.001
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 : 9.981
t1/2 : 0.122
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