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Details of : Lavandulyl-2-Methyl-Butyrate
Canonical Smiles : CCC(C)C(=O)OCC(CCC(=C)C)C(=C)C
Inchi Key : IBKFLDWCDDVSDC-UHFFFAOYSA-N
IUPAC : (5-methyl-2-prop-1-en-2-ylhex-5-enyl) 2-methylbutanoate
Pubchem ID : 6429173
Smiles : C=C(C)CCC(COC(=O)C(C)CC)C(=C)C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 238.19
Volume : 277.667
Density : 0.858
nHA : 2
nHD : 0
nRot : 9
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 3
Flexibility : 3
Stereo Centers : 2
TPSA : 26.3
logS : -3.986
logP: 4.518
logD7.4 : 4.226
ABSORPTION
Caco-2 Permeability : -4.462
MDCK Permeability : 0.0000253105
Pgp-inhibitor : 0.009
Pgp-substrate : 0
HIA : 0.003
F20% : 0.779
F30% : 0.02
DISTRIBUTION
PPB : 0.619609
VD : 1.73
BBB Penetration : 0.974
Fu : 0.442293
METABOLISM
CYP 1A2 inhibitor : 0.417
CYP 1A2 substrate : 0.408
CYP 2C19 inhibitor : 0.246
CYP 2C19 substrate : 0.9
CYP 2C9 inhibitor : 0.082
CYP 2C9 substrate : 0.478
CYP 2D6 inhibitor : 0.016
CYP 2D6 substrate : 0.824
CYP 3A4 inhibitor : 0.224
CYP 3A4 substrate : 0.337
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MEDICINAL CHEMISTRY
QED : 0.469
SAscore : 3.62
Fsp : 0.667
MCE-18 : 5
NPscore : 1.272
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 : 0.019
H-HT : 0.18
DILI : 0.042
AMES Toxicity : 0.017
Rat Oral Acute Toxicity : 0.028
FDAMDD : 0.058
Skin Sensitization : 0.122
Carcinogencity : 0.394
Eye Corrosion : 0.174
Eye Irritation : 0.761
Respiratory Toxicity : 0.839
Bioconcentration Factor : 1.663
IGC50 : 3.63
LC50FM : 4.251
LC50DM : 6.62
NR-AR : 0.586
NR-AR-LBD: 0.008
NR-AhR : 0.01
NR-Aromatase : 0.009
NR-ER : 0.118
NR-ER-LBD : 0.542
NR-PPAR-gamma : 0.004
SR-ARE : 0.039
SR-ATAD5 : 0.007
SR-HSE : 0.215
SR-MMP : 0.008
SR-p53 : 0.011
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 : 9.875
t1/2 : 0.219
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