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Details of : Cis-Linalool-Epoxide
Canonical Smiles : CC(=CCCC(C)(C1CO1)O)C
Inchi Key : BXOURKNXQXLKRK-UHFFFAOYSA-N
IUPAC : 6-methyl-2-(oxiran-2-yl)hept-5-en-2-ol
Pubchem ID : 102611
Smiles : CC(C)=CCCC(C)(O)C1CO1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 170.13
Volume : 187.904
Density : 0.905
nHA : 2
nHD : 1
nRot : 4
nRing : 1
Max Ring : 3
nHet: 2
fChar : 0
nRig : 4
Flexibility : 1
Stereo Centers : 2
TPSA : 32.76
logS : -2.05
logP: 2.525
logD7.4 : 1.723
ABSORPTION
Caco-2 Permeability : -4.369
MDCK Permeability : 0.0000179089
Pgp-inhibitor : 0.006
Pgp-substrate : 0.005
HIA : 0.006
F20% : 0.503
F30% : 0.006
DISTRIBUTION
PPB : 0.798267
VD : 1.464
BBB Penetration : 0.936
Fu : 0.242077
METABOLISM
CYP 1A2 inhibitor : 0.05
CYP 1A2 substrate : 0.211
CYP 2C19 inhibitor : 0.032
CYP 2C19 substrate : 0.823
CYP 2C9 inhibitor : 0.016
CYP 2C9 substrate : 0.083
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.218
CYP 3A4 inhibitor : 0.024
CYP 3A4 substrate : 0.221
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MEDICINAL CHEMISTRY
QED : 0.516
SAscore : 3.723
Fsp : 0.8
MCE-18 : 17.778
NPscore : 2.754
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.024
H-HT : 0.297
DILI : 0.038
AMES Toxicity : 0.553
Rat Oral Acute Toxicity : 0.028
FDAMDD : 0.015
Skin Sensitization : 0.667
Carcinogencity : 0.3
Eye Corrosion : 0.142
Eye Irritation : 0.968
Respiratory Toxicity : 0.03
Bioconcentration Factor : 1.088
IGC50 : 2.528
LC50FM : 3.351
LC50DM : 4.875
NR-AR : 0.016
NR-AR-LBD: 0.004
NR-AhR : 0.005
NR-Aromatase : 0.027
NR-ER : 0.075
NR-ER-LBD : 0.014
NR-PPAR-gamma : 0.007
SR-ARE : 0.026
SR-ATAD5 : 0.006
SR-HSE : 0.044
SR-MMP : 0.039
SR-p53 : 0.033
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 5
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 1
Non Biodegradable Rule : 2
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 1
EXCRETION
CL : 11.862
t1/2 : 0.525
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