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Details of : (E)-β-cymene
Canonical Smiles : CC1=CC(=CC=C1)C(C)C
Inchi Key : XCYJPXQACVEIOS-UHFFFAOYSA-N
IUPAC : 1-methyl-3-propan-2-ylbenzene
Pubchem ID : 10812
Smiles : Cc1cccc(C(C)C)c1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 134.11
Volume : 165.05
Density : 0.813
nHA : 0
nHD : 0
nRot : 1
nRing : 1
Max Ring : 6
nHet: 0
fChar : 0
nRig : 6
Flexibility : 0.167
Stereo Centers : 0
TPSA : 0
logS : -3.828
logP: 3.946
logD7.4 : 3.735
ABSORPTION
Caco-2 Permeability : -4.31
MDCK Permeability : 0.0000195761
Pgp-inhibitor : 0.008
Pgp-substrate : 0.006
HIA : 0.004
F20% : 0.171
F30% : 0.943
DISTRIBUTION
PPB : 0.941029
VD : 2.531
BBB Penetration : 0.842
Fu : 0.0660623
METABOLISM
CYP 1A2 inhibitor : 0.936
CYP 1A2 substrate : 0.934
CYP 2C19 inhibitor : 0.82
CYP 2C19 substrate : 0.862
CYP 2C9 inhibitor : 0.499
CYP 2C9 substrate : 0.459
CYP 2D6 inhibitor : 0.768
CYP 2D6 substrate : 0.644
CYP 3A4 inhibitor : 0.129
CYP 3A4 substrate : 0.48
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MEDICINAL CHEMISTRY
QED : 0.553
SAscore : 1.395
Fsp : 0.4
MCE-18 : 6
NPscore : -0.858
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.026
H-HT : 0.051
DILI : 0.145
AMES Toxicity : 0.015
Rat Oral Acute Toxicity : 0.083
FDAMDD : 0.064
Skin Sensitization : 0.149
Carcinogencity : 0.215
Eye Corrosion : 0.963
Eye Irritation : 0.994
Respiratory Toxicity : 0.034
Bioconcentration Factor : 2.383
IGC50 : 3.679
LC50FM : 4.046
LC50DM : 4.225
NR-AR : 0.007
NR-AR-LBD: 0.002
NR-AhR : 0.007
NR-Aromatase : 0.003
NR-ER : 0.243
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.003
SR-ARE : 0.015
SR-ATAD5 : 0.003
SR-HSE : 0.009
SR-MMP : 0.004
SR-p53 : 0.001
Acute/Aquatic Toxicity Rule : 1
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 : 7.461
t1/2 : 0.392
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