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Details of : (E)-2-Heptenal
Canonical Smiles : CCCCC=CC=O
Inchi Key : NDFKTBCGKNOHPJ-AATRIKPKSA-N
IUPAC : (E)-hept-2-enal
Pubchem ID : 5283316
Smiles : CCCCC=CC=O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 112.09
Volume : 133.146
Density : 0.842
nHA : 1
nHD : 0
nRot : 4
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 2
Flexibility : 2
Stereo Centers : 0
TPSA : 17.07
logS : -1.945
logP: 2.28
logD7.4 : 1.814
ABSORPTION
Caco-2 Permeability : -4.289
MDCK Permeability : 0.000029381
Pgp-inhibitor : 0
Pgp-substrate : 0.008
HIA : 0.008
F20% : 0.006
F30% : 0.2
DISTRIBUTION
PPB : 0.690602
VD : 1.046
BBB Penetration : 0.999
Fu : 0.320534
METABOLISM
CYP 1A2 inhibitor : 0.804
CYP 1A2 substrate : 0.789
CYP 2C19 inhibitor : 0.238
CYP 2C19 substrate : 0.848
CYP 2C9 inhibitor : 0.066
CYP 2C9 substrate : 0.885
CYP 2D6 inhibitor : 0.029
CYP 2D6 substrate : 0.694
CYP 3A4 inhibitor : 0.023
CYP 3A4 substrate : 0.203
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MEDICINAL CHEMISTRY
QED : 0.308
SAscore : 2.624
Fsp : 0.571
MCE-18 : 0
NPscore : 2.56
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.019
H-HT : 0.413
DILI : 0.042
AMES Toxicity : 0.358
Rat Oral Acute Toxicity : 0.948
FDAMDD : 0.604
Skin Sensitization : 0.961
Carcinogencity : 0.831
Eye Corrosion : 0.982
Eye Irritation : 0.99
Respiratory Toxicity : 0.962
Bioconcentration Factor : 1.073
IGC50 : 4.147
LC50FM : 4.862
LC50DM : 5.244
NR-AR : 0.014
NR-AR-LBD: 0.006
NR-AhR : 0.007
NR-Aromatase : 0.008
NR-ER : 0.068
NR-ER-LBD : 0.009
NR-PPAR-gamma : 0.005
SR-ARE : 0.158
SR-ATAD5 : 0.007
SR-HSE : 0.084
SR-MMP : 0.011
SR-p53 : 0.913
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 5.317
t1/2 : 0.722
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