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Details of : (Z)-3-hexenal
Canonical Smiles : CCC=CCC=O
Inchi Key : GXANMBISFKBPEX-ARJAWSKDSA-N
IUPAC : (Z)-hex-3-enal
Pubchem ID : 643941
Smiles : CCC=CCC=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 98.07
Volume : 115.85
Density : 0.847
nHA : 1
nHD : 0
nRot : 3
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 2
Flexibility : 1.5
Stereo Centers : 0
TPSA : 17.07
logS : -0.785
logP: 1.446
logD7.4 : 1.108
ABSORPTION
Caco-2 Permeability : -4.309
MDCK Permeability : 0.0000300342
Pgp-inhibitor : 0
Pgp-substrate : 0.006
HIA : 0.004
F20% : 0.002
F30% : 0.112
DISTRIBUTION
PPB : 0.205809
VD : 0.971
BBB Penetration : 0.982
Fu : 0.800838
METABOLISM
CYP 1A2 inhibitor : 0.216
CYP 1A2 substrate : 0.386
CYP 2C19 inhibitor : 0.033
CYP 2C19 substrate : 0.425
CYP 2C9 inhibitor : 0.009
CYP 2C9 substrate : 0.764
CYP 2D6 inhibitor : 0.013
CYP 2D6 substrate : 0.441
CYP 3A4 inhibitor : 0.021
CYP 3A4 substrate : 0.164
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MEDICINAL CHEMISTRY
QED : 0.386
SAscore : 3.094
Fsp : 0.5
MCE-18 : 0
NPscore : 2.598
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.018
H-HT : 0.019
DILI : 0.022
AMES Toxicity : 0.962
Rat Oral Acute Toxicity : 0.03
FDAMDD : 0.019
Skin Sensitization : 0.962
Carcinogencity : 0.321
Eye Corrosion : 0.994
Eye Irritation : 0.996
Respiratory Toxicity : 0.935
Bioconcentration Factor : 0.577
IGC50 : 2.98
LC50FM : 3.955
LC50DM : 3.694
NR-AR : 0.021
NR-AR-LBD: 0.011
NR-AhR : 0.016
NR-Aromatase : 0.018
NR-ER : 0.092
NR-ER-LBD : 0.013
NR-PPAR-gamma : 0.075
SR-ARE : 0.038
SR-ATAD5 : 0.008
SR-HSE : 0.122
SR-MMP : 0.018
SR-p53 : 0.332
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 9.26
t1/2 : 0.81
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