Canonical Smiles : CC1=CCCC(=CCC(CC1)C(=C)C)C
Inchi Key : XMRKUJJDDKYUHV-DFSVIBJJSA-N
IUPAC : (1E,5E,8R)-1,5-dimethyl-8-prop-1-en-2-ylcyclodeca-1,5-diene
Pubchem ID : 9548705
Smiles : C=C(C)C1CC=C(C)CCC=C(C)CC1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 204.19
Volume : 251.53
Density : 0.812
nHA : 0
nHD : 0
nRot : 1
nRing : 1
Max Ring : 10
nHet: 0
fChar : 0
nRig : 11
Flexibility : 0.091
Stereo Centers : 1
TPSA : 0
logS : -5.636
logP: 6.424
logD7.4 : 4.514
ABSORPTION
Caco-2 Permeability : -4.447
MDCK Permeability : 0.0000142868
Pgp-inhibitor : 0.894
Pgp-substrate : 0
HIA : 0.003
F20% : 0.934
F30% : 0.965
DISTRIBUTION
PPB : 0.97233
VD : 5.753
BBB Penetration : 0.5
Fu : 0.0240781
METABOLISM
CYP 1A2 inhibitor : 0.803
CYP 1A2 substrate : 0.379
CYP 2C19 inhibitor : 0.429
CYP 2C19 substrate : 0.659
CYP 2C9 inhibitor : 0.285
CYP 2C9 substrate : 0.874
CYP 2D6 inhibitor : 0.043
CYP 2D6 substrate : 0.787
CYP 3A4 inhibitor : 0.321
CYP 3A4 substrate : 0.219
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MEDICINAL CHEMISTRY
QED : 0.525
SAscore : 3.705
Fsp : 0.6
MCE-18 : 17.5
NPscore : 2.218
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.029
H-HT : 0.878
DILI : 0.032
AMES Toxicity : 0.004
Rat Oral Acute Toxicity : 0.009
FDAMDD : 0.427
Skin Sensitization : 0.851
Carcinogencity : 0.926
Eye Corrosion : 0.467
Eye Irritation : 0.946
Respiratory Toxicity : 0.038
Bioconcentration Factor : 2.937
IGC50 : 2.919
LC50FM : 3.355
LC50DM : 6.199
NR-AR : 0.171
NR-AR-LBD: 0.004
NR-AhR : 0.014
NR-Aromatase : 0.019
NR-ER : 0.069
NR-ER-LBD : 0.444
NR-PPAR-gamma : 0.006
SR-ARE : 0.056
SR-ATAD5 : 0.005
SR-HSE : 0.27
SR-MMP : 0.284
SR-p53 : 0.008
Acute/Aquatic Toxicity Rule : 1
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 : 10.946
t1/2 : 0.087
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