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Details of : Nonylcyclopropane
Canonical Smiles : CCCCCCCCCC1CC1
Inchi Key : DTLFSMAJSOYMCO-UHFFFAOYSA-N
IUPAC : nonylcyclopropane
Pubchem ID : 522556
Smiles : CCCCCCCCCC1CC1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 168.19
Volume : 207.552
Density : 0.81
nHA : 0
nHD : 0
nRot : 8
nRing : 1
Max Ring : 3
nHet: 0
fChar : 0
nRig : 3
Flexibility : 2.667
Stereo Centers : 0
TPSA : 0
logS : -6.272
logP: 6.229
logD7.4 : 4.406
ABSORPTION
Caco-2 Permeability : -4.545
MDCK Permeability : 0.0000138072
Pgp-inhibitor : 0.004
Pgp-substrate : 0.001
HIA : 0.002
F20% : 0.37
F30% : 0.964
DISTRIBUTION
PPB : 0.97628
VD : 3.032
BBB Penetration : 0.377
Fu : 0.0144401
METABOLISM
CYP 1A2 inhibitor : 0.671
CYP 1A2 substrate : 0.277
CYP 2C19 inhibitor : 0.549
CYP 2C19 substrate : 0.187
CYP 2C9 inhibitor : 0.305
CYP 2C9 substrate : 0.927
CYP 2D6 inhibitor : 0.229
CYP 2D6 substrate : 0.118
CYP 3A4 inhibitor : 0.257
CYP 3A4 substrate : 0.093
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MEDICINAL CHEMISTRY
QED : 0.467
SAscore : 1.651
Fsp : 1
MCE-18 : 5
NPscore : 0.542
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.133
H-HT : 0.036
DILI : 0.263
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.027
FDAMDD : 0.043
Skin Sensitization : 0.929
Carcinogencity : 0.054
Eye Corrosion : 0.991
Eye Irritation : 0.984
Respiratory Toxicity : 0.353
Bioconcentration Factor : 2.993
IGC50 : 5.083
LC50FM : 5.555
LC50DM : 4.904
NR-AR : 0.04
NR-AR-LBD: 0.002
NR-AhR : 0.006
NR-Aromatase : 0.02
NR-ER : 0.306
NR-ER-LBD : 0.035
NR-PPAR-gamma : 0.039
SR-ARE : 0.046
SR-ATAD5 : 0.004
SR-HSE : 0.119
SR-MMP : 0.033
SR-p53 : 0.011
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 : 5.279
t1/2 : 0.11
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