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Details of : Phenethyl Isothiocyanate
Canonical Smiles : C1=CC=C(C=C1)CCN=C=S
Inchi Key : IZJDOKYDEWTZSO-UHFFFAOYSA-N
IUPAC : 2-isothiocyanatoethylbenzene
Pubchem ID : 16741
Smiles : C1=CC=C(C=C1)CCN=C=S
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 163.05
Volume : 171.987
Density : 0.948
nHA : 1
nHD : 0
nRot : 3
nRing : 1
Max Ring : 6
nHet: 2
fChar : 0
nRig : 8
Flexibility : 0.375
Stereo Centers : 0
TPSA : 12.36
logS : -3.162
logP: 3.27
logD7.4 : 2.671
ABSORPTION
Caco-2 Permeability : -4.373
MDCK Permeability : 0.0000393151
Pgp-inhibitor : 0.001
Pgp-substrate : 0.001
HIA : 0.003
F20% : 0.002
F30% : 0.001
DISTRIBUTION
PPB : 0.280527
VD : 4.694
BBB Penetration : 0.362
Fu : 0.552209
METABOLISM
CYP 1A2 inhibitor : 0.502
CYP 1A2 substrate : 0.463
CYP 2C19 inhibitor : 0.029
CYP 2C19 substrate : 0.359
CYP 2C9 inhibitor : 0.009
CYP 2C9 substrate : 0.055
CYP 2D6 inhibitor : 0.301
CYP 2D6 substrate : 0.603
CYP 3A4 inhibitor : 0.09
CYP 3A4 substrate : 0.377
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MEDICINAL CHEMISTRY
QED : 0.492
SAscore : 2.289
Fsp : 0.222
MCE-18 : 4
NPscore : 0.169
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.009
H-HT : 0.075
DILI : 0.427
AMES Toxicity : 0.281
Rat Oral Acute Toxicity : 0.582
FDAMDD : 0.756
Skin Sensitization : 0.93
Carcinogencity : 0.14
Eye Corrosion : 0.939
Eye Irritation : 0.979
Respiratory Toxicity : 0.947
Bioconcentration Factor : 1.546
IGC50 : 5.136
LC50FM : 6.008
LC50DM : 6.085
NR-AR : 0.003
NR-AR-LBD: 0.362
NR-AhR : 0.917
NR-Aromatase : 0.859
NR-ER : 0.762
NR-ER-LBD : 0.614
NR-PPAR-gamma : 0.983
SR-ARE : 0.718
SR-ATAD5 : 0.123
SR-HSE : 0.968
SR-MMP : 0.95
SR-p53 : 0.944
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 2
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 3
Non Biodegradable Rule : 0
SureChEMBL Rule : 3
FAF-Drugs4 Rule : 3
EXCRETION
CL : 7.451
t1/2 : 0.628
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