Canonical Smiles : CC1CCC=C(CC(=O)C(CC1=O)C(C)C)C
Inchi Key : KDPFMRXIVDLQKX-NHFJXKHHSA-N
IUPAC : (3S,6E,10S)-6,10-dimethyl-3-propan-2-ylcyclodec-6-ene-1,4-dione
Pubchem ID : 6441391
Smiles : CC1CCC=C(CC(=O)C(CC1=O)C(C)C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 236.18
Volume : 269.111
Density : 0.878
nHA : 2
nHD : 0
nRot : 0
nRing : 1
Max Ring : 10
nHet: 2
fChar : 0
nRig : 13
Flexibility : 0
Stereo Centers : 2
TPSA : 34.14
logS : -3.101
logP: 3.214
logD7.4 : 2.884
ABSORPTION
Caco-2 Permeability : -4.579
MDCK Permeability : 0.0000181061
Pgp-inhibitor : 0.879
Pgp-substrate : 0.007
HIA : 0.014
F20% : 0.804
F30% : 0.062
DISTRIBUTION
PPB : 0.888505
VD : 0.567
BBB Penetration : 0.938
Fu : 0.122637
METABOLISM
CYP 1A2 inhibitor : 0.263
CYP 1A2 substrate : 0.704
CYP 2C19 inhibitor : 0.552
CYP 2C19 substrate : 0.863
CYP 2C9 inhibitor : 0.306
CYP 2C9 substrate : 0.333
CYP 2D6 inhibitor : 0.034
CYP 2D6 substrate : 0.313
CYP 3A4 inhibitor : 0.138
CYP 3A4 substrate : 0.469
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MEDICINAL CHEMISTRY
QED : 0.601
SAscore : 4.027
Fsp : 0.733
MCE-18 : 22.846
NPscore : 1.518
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 : 0.008
H-HT : 0.169
DILI : 0.414
AMES Toxicity : 0.2
Rat Oral Acute Toxicity : 0.459
FDAMDD : 0.25
Skin Sensitization : 0.904
Carcinogencity : 0.707
Eye Corrosion : 0.914
Eye Irritation : 0.904
Respiratory Toxicity : 0.961
Bioconcentration Factor : 0.491
IGC50 : 3.597
LC50FM : 4.528
LC50DM : 4.056
NR-AR : 0.076
NR-AR-LBD: 0.005
NR-AhR : 0.013
NR-Aromatase : 0.01
NR-ER : 0.117
NR-ER-LBD : 0.127
NR-PPAR-gamma : 0.059
SR-ARE : 0.101
SR-ATAD5 : 0.006
SR-HSE : 0.21
SR-MMP : 0.023
SR-p53 : 0.111
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 13.383
t1/2 : 0.852
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