Canonical Smiles : CC1C2CC=C(CCC=C(CC2OC1=O)C)C
Inchi Key : QJRFOUJEGHRZIU-NXAIOARDSA-N
IUPAC : (5E,9E)-3,6,10-trimethyl-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-2-one
Pubchem ID : 91694425
Smiles : CC1=CCC2C(CC(C)=CCC1)OC(=O)C2C
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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 : 13
nHet: 2
fChar : 0
nRig : 15
Flexibility : 0
Stereo Centers : 3
TPSA : 26.3
logS : -4.718
logP: 5.15
logD7.4 : 3.694
ABSORPTION
Caco-2 Permeability : -4.41
MDCK Permeability : 0.0000244779
Pgp-inhibitor : 0.001
Pgp-substrate : 0.001
HIA : 0.008
F20% : 0.639
F30% : 0.504
DISTRIBUTION
PPB : 0.941691
VD : 2.564
BBB Penetration : 0.558
Fu : 0.0595699
METABOLISM
CYP 1A2 inhibitor : 0.225
CYP 1A2 substrate : 0.109
CYP 2C19 inhibitor : 0.167
CYP 2C19 substrate : 0.583
CYP 2C9 inhibitor : 0.054
CYP 2C9 substrate : 0.609
CYP 2D6 inhibitor : 0.014
CYP 2D6 substrate : 0.164
CYP 3A4 inhibitor : 0.566
CYP 3A4 substrate : 0.314
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MEDICINAL CHEMISTRY
QED : 0.472
SAscore : 4.356
Fsp : 0.667
MCE-18 : 30.72
NPscore : 2.853
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.012
H-HT : 0.79
DILI : 0.634
AMES Toxicity : 0.008
Rat Oral Acute Toxicity : 0.066
FDAMDD : 0.229
Skin Sensitization : 0.931
Carcinogencity : 0.881
Eye Corrosion : 0.041
Eye Irritation : 0.405
Respiratory Toxicity : 0.023
Bioconcentration Factor : 1.741
IGC50 : 2.698
LC50FM : 3.809
LC50DM : 6.126
NR-AR : 0.618
NR-AR-LBD: 0.02
NR-AhR : 0.007
NR-Aromatase : 0.015
NR-ER : 0.083
NR-ER-LBD : 0.681
NR-PPAR-gamma : 0.01
SR-ARE : 0.127
SR-ATAD5 : 0.011
SR-HSE : 0.249
SR-MMP : 0.079
SR-p53 : 0.028
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 15.011
t1/2 : 0.089
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