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Details of : Pyrrolidine-Alkaloid
Canonical Smiles : CCC(C)CCCCCCCCCCCCC(=O)N1CCCC1
Inchi Key : VRAFLAJRBDTYBS-UHFFFAOYSA-N
IUPAC : 14-methyl-1-pyrrolidin-1-ylhexadecan-1-one
Pubchem ID : 6430518
Smiles : CCC(C)CCCCCCCCCCCCC(=O)N1CCCC1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 323.32
Volume : 380.366
Density : 0.85
nHA : 2
nHD : 0
nRot : 15
nRing : 1
Max Ring : 5
nHet: 2
fChar : 0
nRig : 6
Flexibility : 2.5
Stereo Centers : 1
TPSA : 20.31
logS : -6.504
logP: 7.127
logD7.4 : 4.455
ABSORPTION
Caco-2 Permeability : -4.791
MDCK Permeability : 0.00000940443
Pgp-inhibitor : 0.008
Pgp-substrate : 0.001
HIA : 0.003
F20% : 0.877
F30% : 0.989
DISTRIBUTION
PPB : 0.971338
VD : 1.209
BBB Penetration : 0.32
Fu : 0.0156956
METABOLISM
CYP 1A2 inhibitor : 0.175
CYP 1A2 substrate : 0.214
CYP 2C19 inhibitor : 0.377
CYP 2C19 substrate : 0.065
CYP 2C9 inhibitor : 0.201
CYP 2C9 substrate : 0.718
CYP 2D6 inhibitor : 0.416
CYP 2D6 substrate : 0.07
CYP 3A4 inhibitor : 0.568
CYP 3A4 substrate : 0.072
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MEDICINAL CHEMISTRY
QED : 0.342
SAscore : 2.439
Fsp : 0.952
MCE-18 : 13.171
NPscore : -0.039
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.322
H-HT : 0.071
DILI : 0.297
AMES Toxicity : 0.003
Rat Oral Acute Toxicity : 0.028
FDAMDD : 0.058
Skin Sensitization : 0.96
Carcinogencity : 0.038
Eye Corrosion : 0.808
Eye Irritation : 0.808
Respiratory Toxicity : 0.78
Bioconcentration Factor : 1.718
IGC50 : 5.315
LC50FM : 4.575
LC50DM : 5.366
NR-AR : 0.342
NR-AR-LBD: 0.003
NR-AhR : 0.012
NR-Aromatase : 0.055
NR-ER : 0.329
NR-ER-LBD : 0.043
NR-PPAR-gamma : 0.054
SR-ARE : 0.387
SR-ATAD5 : 0.003
SR-HSE : 0.47
SR-MMP : 0.046
SR-p53 : 0.01
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 5.117
t1/2 : 0.093
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