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Details of : (Z) 7 tetradecenal
Canonical Smiles : CCCCC=CCCCCCCCC=O
Inchi Key : ANJAOCICJSRZSR-WAYWQWQTSA-N
IUPAC : (Z)-tetradec-9-enal
Pubchem ID : 5364471
Smiles : CCCCC=CCCCCCCCC=O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 210.2
Volume : 254.218
Density : 0.827
nHA : 1
nHD : 0
nRot : 11
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 2
Flexibility : 5.5
Stereo Centers : 0
TPSA : 17.07
logS : -4.487
logP: 5.124
logD7.4 : 3.902
ABSORPTION
Caco-2 Permeability : -4.594
MDCK Permeability : 0.0000152408
Pgp-inhibitor : 0.005
Pgp-substrate : 0.004
HIA : 0.005
F20% : 0.751
F30% : 0.849
DISTRIBUTION
PPB : 0.858227
VD : 2.699
BBB Penetration : 0.986
Fu : 0.0512866
METABOLISM
CYP 1A2 inhibitor : 0.812
CYP 1A2 substrate : 0.209
CYP 2C19 inhibitor : 0.45
CYP 2C19 substrate : 0.082
CYP 2C9 inhibitor : 0.34
CYP 2C9 substrate : 0.925
CYP 2D6 inhibitor : 0.201
CYP 2D6 substrate : 0.296
CYP 3A4 inhibitor : 0.355
CYP 3A4 substrate : 0.062
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MEDICINAL CHEMISTRY
QED : 0.275
SAscore : 2.307
Fsp : 0.786
MCE-18 : 0
NPscore : 1.418
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.184
H-HT : 0.01
DILI : 0.024
AMES Toxicity : 0.034
Rat Oral Acute Toxicity : 0.012
FDAMDD : 0.027
Skin Sensitization : 0.979
Carcinogencity : 0.336
Eye Corrosion : 0.995
Eye Irritation : 0.97
Respiratory Toxicity : 0.932
Bioconcentration Factor : 2.579
IGC50 : 4.734
LC50FM : 5.303
LC50DM : 5.086
NR-AR : 0.059
NR-AR-LBD: 0.004
NR-AhR : 0.019
NR-Aromatase : 0.232
NR-ER : 0.423
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.663
SR-ARE : 0.071
SR-ATAD5 : 0.008
SR-HSE : 0.731
SR-MMP : 0.607
SR-p53 : 0.621
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 : 5.1
t1/2 : 0.292
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