Canonical Smiles : CC(CCC=C(C)C)CC=O
Inchi Key : NEHNMFOYXAPHSD-UHFFFAOYSA-N
IUPAC : 3,7-dimethyloct-6-enal
Pubchem ID : 7794
Smiles : CC(CCC=C(C)C)CC=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 154.14
Volume : 185.034
Density : 0.833
nHA : 1
nHD : 0
nRot : 5
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 2
Flexibility : 2.5
Stereo Centers : 1
TPSA : 17.07
logS : -2.819
logP: 3.195
logD7.4 : 2.945
ABSORPTION
Caco-2 Permeability : -4.407
MDCK Permeability : 0.0000233826
Pgp-inhibitor : 0.023
Pgp-substrate : 0.002
HIA : 0.006
F20% : 0.815
F30% : 0.108
DISTRIBUTION
PPB : 0.688694
VD : 3.407
BBB Penetration : 0.99
Fu : 0.181695
METABOLISM
CYP 1A2 inhibitor : 0.578
CYP 1A2 substrate : 0.406
CYP 2C19 inhibitor : 0.116
CYP 2C19 substrate : 0.669
CYP 2C9 inhibitor : 0.037
CYP 2C9 substrate : 0.728
CYP 2D6 inhibitor : 0.049
CYP 2D6 substrate : 0.269
CYP 3A4 inhibitor : 0.033
CYP 3A4 substrate : 0.188
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MEDICINAL CHEMISTRY
QED : 0.439
SAscore : 3.231
Fsp : 0.7
MCE-18 : 2
NPscore : 2.567
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.012
H-HT : 0.508
DILI : 0.03
AMES Toxicity : 0.024
Rat Oral Acute Toxicity : 0.011
FDAMDD : 0.021
Skin Sensitization : 0.961
Carcinogencity : 0.491
Eye Corrosion : 0.976
Eye Irritation : 0.987
Respiratory Toxicity : 0.859
Bioconcentration Factor : 1.233
IGC50 : 3.174
LC50FM : 4.168
LC50DM : 5.454
NR-AR : 0.005
NR-AR-LBD: 0.004
NR-AhR : 0.01
NR-Aromatase : 0.007
NR-ER : 0.14
NR-ER-LBD : 0.19
NR-PPAR-gamma : 0.004
SR-ARE : 0.022
SR-ATAD5 : 0.005
SR-HSE : 0.645
SR-MMP : 0.032
SR-p53 : 0.076
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 : 13.045
t1/2 : 0.418
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