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Details of : 1,3-dibutyl-4-methylbenzene
Canonical Smiles : CCCCC1=CC(=C(C=C1)C)CCCC
Inchi Key : JUPWSFSSEGNHHI-UHFFFAOYSA-N
IUPAC : 2,4-dibutyl-1-methylbenzene
Pubchem ID : 10856615
Smiles : CCCCC1=CC(=C(C=C1)C)CCCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 204.19
Volume : 251.53
Density : 0.812
nHA : 0
nHD : 0
nRot : 6
nRing : 1
Max Ring : 6
nHet: 0
fChar : 0
nRig : 6
Flexibility : 1
Stereo Centers : 0
TPSA : 0
logS : -6.634
logP: 6.243
logD7.4 : 5.106
ABSORPTION
Caco-2 Permeability : -4.582
MDCK Permeability : 0.0000122105
Pgp-inhibitor : 0.686
Pgp-substrate : 0.002
HIA : 0.003
F20% : 0.203
F30% : 0.993
DISTRIBUTION
PPB : 0.979587
VD : 1.926
BBB Penetration : 0.422
Fu : 0.0134229
METABOLISM
CYP 1A2 inhibitor : 0.845
CYP 1A2 substrate : 0.79
CYP 2C19 inhibitor : 0.732
CYP 2C19 substrate : 0.607
CYP 2C9 inhibitor : 0.494
CYP 2C9 substrate : 0.876
CYP 2D6 inhibitor : 0.61
CYP 2D6 substrate : 0.876
CYP 3A4 inhibitor : 0.47
CYP 3A4 substrate : 0.261
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MEDICINAL CHEMISTRY
QED : 0.631
SAscore : 1.705
Fsp : 0.6
MCE-18 : 6
NPscore : 0.041
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.143
H-HT : 0.052
DILI : 0.067
AMES Toxicity : 0.011
Rat Oral Acute Toxicity : 0.06
FDAMDD : 0.219
Skin Sensitization : 0.518
Carcinogencity : 0.06
Eye Corrosion : 0.951
Eye Irritation : 0.99
Respiratory Toxicity : 0.043
Bioconcentration Factor : 3.07
IGC50 : 5.035
LC50FM : 5.474
LC50DM : 5.607
NR-AR : 0.056
NR-AR-LBD: 0.003
NR-AhR : 0.013
NR-Aromatase : 0.059
NR-ER : 0.383
NR-ER-LBD : 0.025
NR-PPAR-gamma : 0.196
SR-ARE : 0.052
SR-ATAD5 : 0.015
SR-HSE : 0.035
SR-MMP : 0.065
SR-p53 : 0.005
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 : 7.302
t1/2 : 0.141
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