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Details of : 3-methylheptanone
Canonical Smiles : CCCCC(C)CC
Inchi Key : LAIUFBWHERIJIH-UHFFFAOYSA-N
IUPAC : 3-methylheptane
Pubchem ID : 11519
Smiles : CCCCC(C)CC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 114.14
Volume : 146.924
Density : 0.777
nHA : 0
nHD : 0
nRot : 4
nRing : 0
Max Ring : 0
nHet: 0
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 1
TPSA : 0
logS : -4.373
logP: 4.435
logD7.4 : 4.41
ABSORPTION
Caco-2 Permeability : -4.242
MDCK Permeability : 0.0000174699
Pgp-inhibitor : 0
Pgp-substrate : 0.003
HIA : 0.003
F20% : 0.567
F30% : 0.883
DISTRIBUTION
PPB : 0.936271
VD : 2.297
BBB Penetration : 0.954
Fu : 0.0646945
METABOLISM
CYP 1A2 inhibitor : 0.953
CYP 1A2 substrate : 0.818
CYP 2C19 inhibitor : 0.449
CYP 2C19 substrate : 0.849
CYP 2C9 inhibitor : 0.504
CYP 2C9 substrate : 0.755
CYP 2D6 inhibitor : 0.056
CYP 2D6 substrate : 0.107
CYP 3A4 inhibitor : 0.048
CYP 3A4 substrate : 0.178
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MEDICINAL CHEMISTRY
QED : 0.526
SAscore : 2.248
Fsp : 1
MCE-18 : 1
NPscore : 1.017
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 : 0.03
H-HT : 0.019
DILI : 0.058
AMES Toxicity : 0.006
Rat Oral Acute Toxicity : 0.057
FDAMDD : 0.024
Skin Sensitization : 0.48
Carcinogencity : 0.075
Eye Corrosion : 0.992
Eye Irritation : 0.985
Respiratory Toxicity : 0.512
Bioconcentration Factor : 2.608
IGC50 : 3.974
LC50FM : 4.034
LC50DM : 4.542
NR-AR : 0.016
NR-AR-LBD: 0.002
NR-AhR : 0.005
NR-Aromatase : 0.004
NR-ER : 0.225
NR-ER-LBD : 0.074
NR-PPAR-gamma : 0.004
SR-ARE : 0.013
SR-ATAD5 : 0.003
SR-HSE : 0.101
SR-MMP : 0.008
SR-p53 : 0.002
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 : 8.693
t1/2 : 0.338
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