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Details of : (Z)-Linalol-Oxide (Furan)
Canonical Smiles : C1=Coc=C1
Inchi Key : Ylqbmqcuizjeeh-Uhfffaoysa-N
IUPAC : Furan
Pubchem ID : 8029
Smiles : c1ccoc1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 68.03
Volume : 72.701
Density : 0.936
nHA : 1
nHD : 0
nRot : 0
nRing : 1
Max Ring : 5
nHet: 1
fChar : 0
nRig : 5
Flexibility : 0
Stereo Centers : 0
TPSA : 13.14
logS : -0.912
logP: 1.131
logD7.4 : 1.094
ABSORPTION
Caco-2 Permeability : -4.144
MDCK Permeability : 0.000038778
Pgp-inhibitor : 0
Pgp-substrate : 0.058
HIA : 0.006
F20% : 0.021
F30% : 0.003
DISTRIBUTION
PPB : 0.866168
VD : 2.142
BBB Penetration : 0.99
Fu : 0.269041
METABOLISM
CYP 1A2 inhibitor : 0.761
CYP 1A2 substrate : 0.209
CYP 2C19 inhibitor : 0.146
CYP 2C19 substrate : 0.22
CYP 2C9 inhibitor : 0.015
CYP 2C9 substrate : 0.086
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.267
CYP 3A4 inhibitor : 0.007
CYP 3A4 substrate : 0.217
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MEDICINAL CHEMISTRY
QED : 0.446
SAscore : 3.41
Fsp : 0
MCE-18 : 3
NPscore : 0.119
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.03
H-HT : 0.148
DILI : 0.158
AMES Toxicity : 0.07
Rat Oral Acute Toxicity : 0.958
FDAMDD : 0.032
Skin Sensitization : 0.18
Carcinogencity : 0.938
Eye Corrosion : 0.989
Eye Irritation : 0.996
Respiratory Toxicity : 0.976
Bioconcentration Factor : 0.605
IGC50 : 1.913
LC50FM : 2.963
LC50DM : 3.304
NR-AR : 0.055
NR-AR-LBD: 0.004
NR-AhR : 0.024
NR-Aromatase : 0.005
NR-ER : 0.174
NR-ER-LBD : 0.004
NR-PPAR-gamma : 0.003
SR-ARE : 0.021
SR-ATAD5 : 0.015
SR-HSE : 0.481
SR-MMP : 0.009
SR-p53 : 0.004
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 : 13.115
t1/2 : 0.838
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