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Details of : Cyclooctanepentanoic Acid
Canonical Smiles : C1(CCCCCCC1)CCCCC(=O)O
Inchi Key : QVVDFVKPAQJOJF-UHFFFAOYSA-N
IUPAC :
Pubchem ID :
Smiles : O=C(O)CCCCC1CCCCCCC1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 212.18
Volume : 239.792
Density : 0.885
nHA : 2
nHD : 1
nRot : 5
nRing : 1
Max Ring : 8
nHet: 2
fChar : 0
nRig : 9
Flexibility : 0.556
Stereo Centers : 0
TPSA : 37.3
logS : -3.704
logP: 4.773
logD7.4 : 2.661
ABSORPTION
Caco-2 Permeability : -4.897
MDCK Permeability : 0.0000324574
Pgp-inhibitor : 0.259
Pgp-substrate : 0
HIA : 0.004
F20% : 0.694
F30% : 0.86
DISTRIBUTION
PPB : 0.971238
VD : 0.375
BBB Penetration : 0.288
Fu : 0.0106552
METABOLISM
CYP 1A2 inhibitor : 0.145
CYP 1A2 substrate : 0.22
CYP 2C19 inhibitor : 0.058
CYP 2C19 substrate : 0.189
CYP 2C9 inhibitor : 0.279
CYP 2C9 substrate : 0.98
CYP 2D6 inhibitor : 0.013
CYP 2D6 substrate : 0.115
CYP 3A4 inhibitor : 0.027
CYP 3A4 substrate : 0.033
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MEDICINAL CHEMISTRY
QED : 0.699
SAscore : 1.756
Fsp : 0.923
MCE-18 : 8.2
NPscore : 0.551
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 : 0.022
H-HT : 0.15
DILI : 0.035
AMES Toxicity : 0.006
Rat Oral Acute Toxicity : 0.014
FDAMDD : 0.069
Skin Sensitization : 0.795
Carcinogencity : 0.096
Eye Corrosion : 0.962
Eye Irritation : 0.979
Respiratory Toxicity : 0.735
Bioconcentration Factor : 0.599
IGC50 : 4.291
LC50FM : 4.302
LC50DM : 3.963
NR-AR : 0.147
NR-AR-LBD: 0.002
NR-AhR : 0.011
NR-Aromatase : 0.034
NR-ER : 0.204
NR-ER-LBD : 0.008
NR-PPAR-gamma : 0.973
SR-ARE : 0.163
SR-ATAD5 : 0.006
SR-HSE : 0.189
SR-MMP : 0.095
SR-p53 : 0.026
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 : 0
EXCRETION
CL : 1.973
t1/2 : 0.699
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