Canonical Smiles : Cc(C)Ccccc(C1C(=Coc1=O)Co)O
Inchi Key : Kwwdfkblirkorq-Uhfffaoysa-N
IUPAC : 4-(Hydroxymethyl)-3-(1-Hydroxy-6-Methylheptyl)-3H-Furan-2-One
Pubchem ID : 44144540
Smiles : CC(C)CCCCC(O)c1c(CO)coc1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 242.15
Volume : 254.736
Density : 0.951
nHA : 4
nHD : 3
nRot : 7
nRing : 1
Max Ring : 5
nHet: 4
fChar : 0
nRig : 5
Flexibility : 1.4
Stereo Centers : 1
TPSA : 73.83
logS : -2.639
logP: 2.482
logD7.4 : 2.559
ABSORPTION
Caco-2 Permeability : -4.535
MDCK Permeability : 0.0000151305
Pgp-inhibitor : 0
Pgp-substrate : 0.023
HIA : 0.015
F20% : 0.004
F30% : 0.009
DISTRIBUTION
PPB : 0.90622
VD : 2.787
BBB Penetration : 0.826
Fu : 0.142921
METABOLISM
CYP 1A2 inhibitor : 0.06
CYP 1A2 substrate : 0.209
CYP 2C19 inhibitor : 0.018
CYP 2C19 substrate : 0.119
CYP 2C9 inhibitor : 0.052
CYP 2C9 substrate : 0.826
CYP 2D6 inhibitor : 0.019
CYP 2D6 substrate : 0.269
CYP 3A4 inhibitor : 0.008
CYP 3A4 substrate : 0.123
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MEDICINAL CHEMISTRY
QED : 0.643
SAscore : 3.3
Fsp : 0.692
MCE-18 : 16
NPscore : 1.055
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.006
H-HT : 0.063
DILI : 0.149
AMES Toxicity : 0.013
Rat Oral Acute Toxicity : 0.917
FDAMDD : 0.252
Skin Sensitization : 0.455
Carcinogencity : 0.599
Eye Corrosion : 0.003
Eye Irritation : 0.041
Respiratory Toxicity : 0.208
Bioconcentration Factor : 0.274
IGC50 : 2.508
LC50FM : 3.071
LC50DM : 3.52
NR-AR : 0.289
NR-AR-LBD: 0.002
NR-AhR : 0.115
NR-Aromatase : 0.119
NR-ER : 0.127
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.03
SR-ARE : 0.059
SR-ATAD5 : 0.005
SR-HSE : 0.017
SR-MMP : 0.145
SR-p53 : 0.008
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 : 1
EXCRETION
CL : 10.231
t1/2 : 0.913
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