|
Details of : Carbon-Disulfide
Canonical Smiles : C(=S)=S
Inchi Key : Qgjopfrujishpq-Uhfffaoysa-N
IUPAC :
Pubchem ID : 6348
Smiles : S=C=S
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 75.94
Volume : 57.598
Density : 1.318
nHA : 0
nHD : 0
nRot : 0
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 2
Flexibility : 0
Stereo Centers : 0
TPSA : 0
logS : -0.639
logP: 2.037
logD7.4 : 1.402
ABSORPTION
Caco-2 Permeability : -4.568
MDCK Permeability : 0.0000516755
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.011
F20% : 0.108
F30% : 0.004
DISTRIBUTION
PPB : 0.232221
VD : 0.996
BBB Penetration : 0.625
Fu : 0.721003
METABOLISM
CYP 1A2 inhibitor : 0.626
CYP 1A2 substrate : 0.257
CYP 2C19 inhibitor : 0.063
CYP 2C19 substrate : 0.828
CYP 2C9 inhibitor : 0.018
CYP 2C9 substrate : 0.646
CYP 2D6 inhibitor : 0.005
CYP 2D6 substrate : 0.619
CYP 3A4 inhibitor : 0.015
CYP 3A4 substrate : 0.216
|
|
MEDICINAL CHEMISTRY
QED : 0.395
SAscore : 4.455
Fsp : 0
MCE-18 : 0
NPscore : -0.338
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
H-HT : 0.032
DILI : 0.958
AMES Toxicity : 0.04
Rat Oral Acute Toxicity : 0.931
FDAMDD : 0.532
Skin Sensitization : 0.788
Carcinogencity : 0.362
Eye Corrosion : 0.986
Eye Irritation : 0.995
Respiratory Toxicity : 0.943
Bioconcentration Factor : 1.472
IGC50 : 5.157
LC50FM : 5.665
LC50DM : 5.072
NR-AR : 0.005
NR-AR-LBD: 0.005
NR-AhR : 0.015
NR-Aromatase : 0.025
NR-ER : 0.091
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.015
SR-ARE : 0.02
SR-ATAD5 : 0.005
SR-HSE : 0.123
SR-MMP : 0.005
SR-p53 : 0.004
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 2
EXCRETION
CL : 8.264
t1/2 : 0.928
|
|