|
Details of : 1, 2-dimethylbenzene
Canonical Smiles : CC1=C(C=C(C=C1)I)C
Inchi Key : CSFRCLYFVINMBZ-UHFFFAOYSA-N
IUPAC : 4-iodo-1,2-dimethylbenzene
Pubchem ID : 141646
Smiles : Cc1ccc(I)cc1C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 231.97
Volume : 155.735
Density : 1.49
nHA : 0
nHD : 0
nRot : 0
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 6
Flexibility : 0
Stereo Centers : 0
TPSA : 0
logS : -4.481
logP: 4.063
logD7.4 : 3.297
ABSORPTION
Caco-2 Permeability : -4.336
MDCK Permeability : 0.0000246704
Pgp-inhibitor : 0.003
Pgp-substrate : 0.003
HIA : 0.003
F20% : 0.008
F30% : 0.087
DISTRIBUTION
PPB : 0.930508
VD : 1.917
BBB Penetration : 0.906
Fu : 0.0425049
METABOLISM
CYP 1A2 inhibitor : 0.962
CYP 1A2 substrate : 0.948
CYP 2C19 inhibitor : 0.736
CYP 2C19 substrate : 0.796
CYP 2C9 inhibitor : 0.233
CYP 2C9 substrate : 0.791
CYP 2D6 inhibitor : 0.823
CYP 2D6 substrate : 0.923
CYP 3A4 inhibitor : 0.117
CYP 3A4 substrate : 0.476
|
|
MEDICINAL CHEMISTRY
QED : 0.603
SAscore : 1.727
Fsp : 0.25
MCE-18 : 6
NPscore : -1.835
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.039
H-HT : 0.046
DILI : 0.169
AMES Toxicity : 0.011
Rat Oral Acute Toxicity : 0.021
FDAMDD : 0.178
Skin Sensitization : 0.372
Carcinogencity : 0.059
Eye Corrosion : 0.979
Eye Irritation : 0.994
Respiratory Toxicity : 0.05
Bioconcentration Factor : 2.643
IGC50 : 4.187
LC50FM : 4.437
LC50DM : 5.072
NR-AR : 0.019
NR-AR-LBD: 0.003
NR-AhR : 0.007
NR-Aromatase : 0.008
NR-ER : 0.134
NR-ER-LBD : 0.009
NR-PPAR-gamma : 0.006
SR-ARE : 0.023
SR-ATAD5 : 0.006
SR-HSE : 0.011
SR-MMP : 0.019
SR-p53 : 0.007
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 4.186
t1/2 : 0.167
|
|