|
Details of : 1 H-Benzimidazole
Canonical Smiles : Cc1=C(C=Cn=C1Csc2=Nc3=Cc=Cc=C3N2)Scccsc4=Nc5=Cc=Cc=C5N4
Inchi Key : Roppufdvrfnsjm-Uhfffaoysa-N
IUPAC : 2-[3-[2-(1H-Benzimidazol-2-Ylsulfanylmethyl)-3-Methylpyridin-4-Yl]Sulfanylpropylsulfanyl]-1H-Benzimidazole
Pubchem ID : 67577772
Smiles : Cc1c(SCCCSc2nc3ccccc3[nH]2)ccnc1CSc1nc2ccccc2[nH]1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 477.11
Volume : 462.388
Density : 1.032
nHA : 5
nHD : 2
nRot : 9
nRing : 5
Max Ring : 9
nHet: 8
fChar : 0
nRig : 26
Flexibility : 0.346
Stereo Centers : 0
TPSA : 70.25
logS : -5.253
logP: 5.807
logD7.4 : 4.52
ABSORPTION
Caco-2 Permeability : -5.28
MDCK Permeability : 0.0000239104
Pgp-inhibitor : 0.896
Pgp-substrate : 0.945
HIA : 0.168
F20% : 0.029
F30% : 0.014
DISTRIBUTION
PPB : 1.01353
VD : 1.752
BBB Penetration : 0.01
Fu : 0.00830243
METABOLISM
CYP 1A2 inhibitor : 0.988
CYP 1A2 substrate : 0.555
CYP 2C19 inhibitor : 0.916
CYP 2C19 substrate : 0.051
CYP 2C9 inhibitor : 0.964
CYP 2C9 substrate : 0.829
CYP 2D6 inhibitor : 0.928
CYP 2D6 substrate : 0.92
CYP 3A4 inhibitor : 0.937
CYP 3A4 substrate : 0.478
|
|
MEDICINAL CHEMISTRY
QED : 0.182
SAscore : 2.738
Fsp : 0.208
MCE-18 : 24
NPscore : -1.144
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 : 0.037
H-HT : 0.944
DILI : 0.99
AMES Toxicity : 0.949
Rat Oral Acute Toxicity : 0.01
FDAMDD : 0.833
Skin Sensitization : 0.944
Carcinogencity : 0.275
Eye Corrosion : 0.003
Eye Irritation : 0.749
Respiratory Toxicity : 0.859
Bioconcentration Factor : 1.268
IGC50 : 5.313
LC50FM : 6.893
LC50DM : 6.435
NR-AR : 0.032
NR-AR-LBD: 0.005
NR-AhR : 0.946
NR-Aromatase : 0.988
NR-ER : 0.512
NR-ER-LBD : 0.04
NR-PPAR-gamma : 0.841
SR-ARE : 0.965
SR-ATAD5 : 0.28
SR-HSE : 0.864
SR-MMP : 0.857
SR-p53 : 0.866
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 4.487
t1/2 : 0.267
|
|