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Details of : Allyl Propyl Disulfide
Canonical Smiles : CCCSSCC=C
Inchi Key : FCSSPCOFDUKHPV-UHFFFAOYSA-N
IUPAC : 1-(prop-2-enyldisulfanyl)propane
Pubchem ID : 16591
Smiles : C=CCSSCCC
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 148.04
Volume : 146.714
Density : 1.009
nHA : 0
nHD : 0
nRot : 5
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 1
Flexibility : 5
Stereo Centers : 0
TPSA : 0
logS : -3.683
logP: 2.823
logD7.4 : 3.106
ABSORPTION
Caco-2 Permeability : -4.346
MDCK Permeability : 0.0000285365
Pgp-inhibitor : 0.001
Pgp-substrate : 0
HIA : 0.003
F20% : 0.438
F30% : 0.977
DISTRIBUTION
PPB : 0.764295
VD : 1.226
BBB Penetration : 0.898
Fu : 0.0619248
METABOLISM
CYP 1A2 inhibitor : 0.888
CYP 1A2 substrate : 0.908
CYP 2C19 inhibitor : 0.733
CYP 2C19 substrate : 0.888
CYP 2C9 inhibitor : 0.138
CYP 2C9 substrate : 0.831
CYP 2D6 inhibitor : 0.116
CYP 2D6 substrate : 0.914
CYP 3A4 inhibitor : 0.224
CYP 3A4 substrate : 0.261
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MEDICINAL CHEMISTRY
QED : 0.334
SAscore : 3.378
Fsp : 0.667
MCE-18 : 0
NPscore : 1.139
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.015
H-HT : 0.023
DILI : 0.042
AMES Toxicity : 0.416
Rat Oral Acute Toxicity : 0.069
FDAMDD : 0.032
Skin Sensitization : 0.943
Carcinogencity : 0.538
Eye Corrosion : 0.989
Eye Irritation : 0.996
Respiratory Toxicity : 0.469
Bioconcentration Factor : 2.369
IGC50 : 3.464
LC50FM : 5.025
LC50DM : 5.774
NR-AR : 0.01
NR-AR-LBD: 0.037
NR-AhR : 0.012
NR-Aromatase : 0.012
NR-ER : 0.316
NR-ER-LBD : 0.383
NR-PPAR-gamma : 0.058
SR-ARE : 0.106
SR-ATAD5 : 0.01
SR-HSE : 0.418
SR-MMP : 0.007
SR-p53 : 0.884
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 3
EXCRETION
CL : 13.746
t1/2 : 0.38
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