Canonical Smiles : Cc1Ccc=C(Cc2=C(Cc1=O)C(=Co2)C)C
Inchi Key : Zleswhxadlwjpv-Vqnwoshqsa-N
IUPAC : (6S,9Z)-3,6,10-Trimethyl-6,7,8,11-Tetrahydro-4H-Cyclodeca[B]Furan-5-One
Pubchem ID : 6439596
Smiles : CC1=CCCC(C)C(=O)Cc2c(C)coc2C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 232.15
Volume : 257.918
Density : 0.9
nHA : 2
nHD : 0
nRot : 0
nRing : 2
Max Ring : 13
nHet: 2
fChar : 0
nRig : 15
Flexibility : 0
Stereo Centers : 1
TPSA : 30.21
logS : -3.578
logP: 3.695
logD7.4 : 3.303
ABSORPTION
Caco-2 Permeability : -4.638
MDCK Permeability : 0.0000218782
Pgp-inhibitor : 0.489
Pgp-substrate : 0.019
HIA : 0.005
F20% : 0.973
F30% : 0.755
DISTRIBUTION
PPB : 0.969406
VD : 2.904
BBB Penetration : 0.843
Fu : 0.0266043
METABOLISM
CYP 1A2 inhibitor : 0.317
CYP 1A2 substrate : 0.59
CYP 2C19 inhibitor : 0.673
CYP 2C19 substrate : 0.375
CYP 2C9 inhibitor : 0.488
CYP 2C9 substrate : 0.548
CYP 2D6 inhibitor : 0.031
CYP 2D6 substrate : 0.843
CYP 3A4 inhibitor : 0.552
CYP 3A4 substrate : 0.399
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MEDICINAL CHEMISTRY
QED : 0.639
SAscore : 4.222
Fsp : 0.533
MCE-18 : 41.217
NPscore : 2.414
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.015
H-HT : 0.628
DILI : 0.928
AMES Toxicity : 0.016
Rat Oral Acute Toxicity : 0.954
FDAMDD : 0.029
Skin Sensitization : 0.118
Carcinogencity : 0.838
Eye Corrosion : 0.003
Eye Irritation : 0.013
Respiratory Toxicity : 0.886
Bioconcentration Factor : 0.647
IGC50 : 3.112
LC50FM : 3.851
LC50DM : 4.362
NR-AR : 0.257
NR-AR-LBD: 0.008
NR-AhR : 0.016
NR-Aromatase : 0.06
NR-ER : 0.17
NR-ER-LBD : 0.296
NR-PPAR-gamma : 0.947
SR-ARE : 0.08
SR-ATAD5 : 0.006
SR-HSE : 0.12
SR-MMP : 0.074
SR-p53 : 0.01
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 14.122
t1/2 : 0.838
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