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Details of : (Z)-Linalol-Oxide (Pyran)
Canonical Smiles : O1CC=CC=C1
Inchi Key : MGADZUXDNSDTHW-UHFFFAOYSA-N
IUPAC :
Pubchem ID : 186148
Smiles : O1CC=CC=C1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 82.04
Volume : 89.997
Density : 0.912
nHA : 1
nHD : 0
nRot : 0
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 6
Flexibility : 0
Stereo Centers : 0
TPSA : 9.23
logS : -0.97
logP: 0.591
logD7.4 : 0.71
ABSORPTION
Caco-2 Permeability : -4.405
MDCK Permeability : 0.0000238621
Pgp-inhibitor : 0
Pgp-substrate : 0.009
HIA : 0.004
F20% : 0.002
F30% : 0.075
DISTRIBUTION
PPB : 0.381848
VD : 2.154
BBB Penetration : 0.988
Fu : 0.630141
METABOLISM
CYP 1A2 inhibitor : 0.631
CYP 1A2 substrate : 0.389
CYP 2C19 inhibitor : 0.067
CYP 2C19 substrate : 0.774
CYP 2C9 inhibitor : 0.032
CYP 2C9 substrate : 0.29
CYP 2D6 inhibitor : 0.04
CYP 2D6 substrate : 0.867
CYP 3A4 inhibitor : 0.025
CYP 3A4 substrate : 0.282
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MEDICINAL CHEMISTRY
QED : 0.425
SAscore : 3.986
Fsp : 0.2
MCE-18 : 4
NPscore : 2.167
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 : 0.04
H-HT : 0.692
DILI : 0.035
AMES Toxicity : 0.929
Rat Oral Acute Toxicity : 0.903
FDAMDD : 0.894
Skin Sensitization : 0.958
Carcinogencity : 0.962
Eye Corrosion : 0.114
Eye Irritation : 0.937
Respiratory Toxicity : 0.929
Bioconcentration Factor : 0.54
IGC50 : 2.841
LC50FM : 3.65
LC50DM : 4.931
NR-AR : 0.008
NR-AR-LBD: 0.003
NR-AhR : 0.273
NR-Aromatase : 0.017
NR-ER : 0.076
NR-ER-LBD : 0.004
NR-PPAR-gamma : 0.003
SR-ARE : 0.811
SR-ATAD5 : 0.015
SR-HSE : 0.811
SR-MMP : 0.01
SR-p53 : 0.909
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 3
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 7.212
t1/2 : 0.737
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