Canonical Smiles : Cc1=Cccc2(C(O2)Cc(C=Cc1=O)(C)C)C
Inchi Key : Uxyyohotpoqjpd-Mhlozhtbsa-N
IUPAC : (4Z,7E)-1,5,9,9-Tetramethyl-12-Oxabicyclo[9.1.0]Dodeca-4,7-Dien-6-One
Pubchem ID : 5463724
Smiles : CC1=CCCC2(C)OC2CC(C)(C)C=CC1=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 234.16
Volume : 260.554
Density : 0.899
nHA : 2
nHD : 0
nRot : 0
nRing : 2
Max Ring : 12
nHet: 2
fChar : 0
nRig : 14
Flexibility : 0
Stereo Centers : 2
TPSA : 29.6
logS : -4.13
logP: 3.677
logD7.4 : 3.567
ABSORPTION
Caco-2 Permeability : -4.605
MDCK Permeability : 0.0000190424
Pgp-inhibitor : 0.962
Pgp-substrate : 0
HIA : 0.005
F20% : 0.013
F30% : 0.003
DISTRIBUTION
PPB : 0.888196
VD : 2.349
BBB Penetration : 0.161
Fu : 0.112346
METABOLISM
CYP 1A2 inhibitor : 0.193
CYP 1A2 substrate : 0.519
CYP 2C19 inhibitor : 0.388
CYP 2C19 substrate : 0.884
CYP 2C9 inhibitor : 0.174
CYP 2C9 substrate : 0.453
CYP 2D6 inhibitor : 0.685
CYP 2D6 substrate : 0.417
CYP 3A4 inhibitor : 0.3
CYP 3A4 substrate : 0.279
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MEDICINAL CHEMISTRY
QED : 0.601
SAscore : 4.444
Fsp : 0.667
MCE-18 : 37.2
NPscore : 3.145
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.032
H-HT : 0.581
DILI : 0.038
AMES Toxicity : 0.028
Rat Oral Acute Toxicity : 0.073
FDAMDD : 0.797
Skin Sensitization : 0.967
Carcinogencity : 0.793
Eye Corrosion : 0.57
Eye Irritation : 0.963
Respiratory Toxicity : 0.969
Bioconcentration Factor : 2.27
IGC50 : 4.381
LC50FM : 5.24
LC50DM : 5.443
NR-AR : 0.026
NR-AR-LBD: 0.027
NR-AhR : 0.006
NR-Aromatase : 0.223
NR-ER : 0.154
NR-ER-LBD : 0.341
NR-PPAR-gamma : 0.057
SR-ARE : 0.409
SR-ATAD5 : 0.013
SR-HSE : 0.076
SR-MMP : 0.42
SR-p53 : 0.516
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 6
Non Genotoxic Carcinogenicity Rule : 2
Skin Sensitization Rule : 4
Non Biodegradable Rule : 3
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 2
EXCRETION
CL : 11.919
t1/2 : 0.366
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