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Details of : Â Cyclopentylaldehyde-Derivative
Canonical Smiles : C1CCC(C1)CC=O
Inchi Key : CEUXIAUEIGSQSZ-UHFFFAOYSA-N
IUPAC : 2-cyclopentylacetaldehyde
Pubchem ID : 12489866
Smiles : O=CCC1CCCC1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 112.09
Volume : 127.226
Density : 0.881
nHA : 1
nHD : 0
nRot : 2
nRing : 1
Max Ring : 5
nHet: 1
fChar : 0
nRig : 6
Flexibility : 0.333
Stereo Centers : 0
TPSA : 17.07
logS : -1.426
logP: 1.559
logD7.4 : 1.474
ABSORPTION
Caco-2 Permeability : -4.451
MDCK Permeability : 0.0000264677
Pgp-inhibitor : 0.015
Pgp-substrate : 0.003
HIA : 0.003
F20% : 0.241
F30% : 0.169
DISTRIBUTION
PPB : 0.287298
VD : 1.157
BBB Penetration : 0.992
Fu : 0.667742
METABOLISM
CYP 1A2 inhibitor : 0.459
CYP 1A2 substrate : 0.644
CYP 2C19 inhibitor : 0.111
CYP 2C19 substrate : 0.284
CYP 2C9 inhibitor : 0.048
CYP 2C9 substrate : 0.637
CYP 2D6 inhibitor : 0.128
CYP 2D6 substrate : 0.436
CYP 3A4 inhibitor : 0.076
CYP 3A4 substrate : 0.171
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MEDICINAL CHEMISTRY
QED : 0.497
SAscore : 2.325
Fsp : 0.857
MCE-18 : 7.077
NPscore : 1.581
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.068
H-HT : 0.063
DILI : 0.05
AMES Toxicity : 0.199
Rat Oral Acute Toxicity : 0.016
FDAMDD : 0.056
Skin Sensitization : 0.957
Carcinogencity : 0.5
Eye Corrosion : 0.992
Eye Irritation : 0.993
Respiratory Toxicity : 0.964
Bioconcentration Factor : 1.213
IGC50 : 3.414
LC50FM : 3.746
LC50DM : 4.405
NR-AR : 0.008
NR-AR-LBD: 0.004
NR-AhR : 0.029
NR-Aromatase : 0.018
NR-ER : 0.249
NR-ER-LBD : 0.005
NR-PPAR-gamma : 0.028
SR-ARE : 0.025
SR-ATAD5 : 0.006
SR-HSE : 0.255
SR-MMP : 0.017
SR-p53 : 0.639
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 7.126
t1/2 : 0.529
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