Canonical Smiles : Cc1=Ccc(=C(C)Co)C(=O)Cc(=Ccc1)C
Inchi Key : Oyonknqjexruqz-Uqimpmpusa-N
IUPAC : (3Z,7Z,10E)-10-(1-Hydroxypropan-2-Ylidene)-3,7-Dimethylcyclodeca-3,7-Dien-1-One
Pubchem ID : 24836955
Smiles : CC1=CCC(=C(C)C=O)C(=O)CC(C)CCC1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 234.16
Volume : 266.474
Density : 0.879
nHA : 2
nHD : 0
nRot : 1
nRing : 1
Max Ring : 10
nHet: 2
fChar : 0
nRig : 13
Flexibility : 0.077
Stereo Centers : 1
TPSA : 34.14
logS : -3.986
logP: 3.9
logD7.4 : 3.393
ABSORPTION
Caco-2 Permeability : -4.472
MDCK Permeability : 0.0000255688
Pgp-inhibitor : 0.006
Pgp-substrate : 0
HIA : 0.026
F20% : 0.156
F30% : 0.005
DISTRIBUTION
PPB : 0.929645
VD : 1.827
BBB Penetration : 0.289
Fu : 0.0382334
METABOLISM
CYP 1A2 inhibitor : 0.84
CYP 1A2 substrate : 0.551
CYP 2C19 inhibitor : 0.831
CYP 2C19 substrate : 0.593
CYP 2C9 inhibitor : 0.562
CYP 2C9 substrate : 0.859
CYP 2D6 inhibitor : 0.284
CYP 2D6 substrate : 0.281
CYP 3A4 inhibitor : 0.13
CYP 3A4 substrate : 0.212
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MEDICINAL CHEMISTRY
QED : 0.394
SAscore : 4.105
Fsp : 0.6
MCE-18 : 20
NPscore : 2.162
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.004
H-HT : 0.119
DILI : 0.102
AMES Toxicity : 0.239
Rat Oral Acute Toxicity : 0.059
FDAMDD : 0.589
Skin Sensitization : 0.95
Carcinogencity : 0.943
Eye Corrosion : 0.86
Eye Irritation : 0.86
Respiratory Toxicity : 0.968
Bioconcentration Factor : 0.569
IGC50 : 3.792
LC50FM : 4.761
LC50DM : 5.042
NR-AR : 0.058
NR-AR-LBD: 0.009
NR-AhR : 0.007
NR-Aromatase : 0.057
NR-ER : 0.072
NR-ER-LBD : 0.278
NR-PPAR-gamma : 0.011
SR-ARE : 0.647
SR-ATAD5 : 0.005
SR-HSE : 0.413
SR-MMP : 0.047
SR-p53 : 0.157
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 2
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 6.436
t1/2 : 0.422
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