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Details of : Limonene Pinene
Canonical Smiles : CC(=O)OC=C.C=CCl
Inchi Key : HGAZMNJKRQFZKS-UHFFFAOYSA-N
IUPAC : chloroethene;ethenyl acetate
Pubchem ID : 61927
Smiles : C=COC(C)=O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 86.04
Volume : 90.048
Density : 0.955
nHA : 2
nHD : 0
nRot : 2
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 2
Flexibility : 1
Stereo Centers : 0
TPSA : 26.3
logS : -0.389
logP: 0.56
logD7.4 : 0.66
ABSORPTION
Caco-2 Permeability : -4.457
MDCK Permeability : 0.0000300412
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.004
F20% : 0.005
F30% : 0.006
DISTRIBUTION
PPB : 0.186115
VD : 0.811
BBB Penetration : 0.983
Fu : 0.81591
METABOLISM
CYP 1A2 inhibitor : 0.468
CYP 1A2 substrate : 0.103
CYP 2C19 inhibitor : 0.065
CYP 2C19 substrate : 0.482
CYP 2C9 inhibitor : 0.011
CYP 2C9 substrate : 0.134
CYP 2D6 inhibitor : 0.008
CYP 2D6 substrate : 0.335
CYP 3A4 inhibitor : 0.023
CYP 3A4 substrate : 0.262
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MEDICINAL CHEMISTRY
QED : 0.346
SAscore : 2.967
Fsp : 0.25
MCE-18 : 0
NPscore : 1.584
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 : 0.007
H-HT : 0.195
DILI : 0.048
AMES Toxicity : 0.008
Rat Oral Acute Toxicity : 0.041
FDAMDD : 0.26
Skin Sensitization : 0.918
Carcinogencity : 0.964
Eye Corrosion : 0.985
Eye Irritation : 0.984
Respiratory Toxicity : 0.19
Bioconcentration Factor : 0.261
IGC50 : 2.147
LC50FM : 3.867
LC50DM : 3.549
NR-AR : 0.003
NR-AR-LBD: 0.002
NR-AhR : 0.014
NR-Aromatase : 0.004
NR-ER : 0.054
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.005
SR-ARE : 0.012
SR-ATAD5 : 0.004
SR-HSE : 0.016
SR-MMP : 0.004
SR-p53 : 0.012
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 6.529
t1/2 : 0.843
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