Canonical Smiles : CC1(CCCC2(C1CCC(=C)C2CC=C(CC=O)C=O)C)C
Inchi Key : TZCSIFOYBLPUIF-FRKPEAEDSA-N
IUPAC : (2E)-2-[2-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethylidene]butanedial
Pubchem ID : 9904510
Smiles : C=C1CCC2C(C)(C)CCCC2(C)C1CC=C(C=O)CC=O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 302.22
Volume : 344.398
Density : 0.878
nHA : 2
nHD : 0
nRot : 5
nRing : 2
Max Ring : 10
nHet: 2
fChar : 0
nRig : 15
Flexibility : 0.333
Stereo Centers : 3
TPSA : 34.14
logS : -4.69
logP: 3.973
logD7.4 : 4.061
ABSORPTION
Caco-2 Permeability : -4.732
MDCK Permeability : 0.0000154861
Pgp-inhibitor : 0.854
Pgp-substrate : 0
HIA : 0.006
F20% : 0.029
F30% : 0.005
DISTRIBUTION
PPB : 0.608034
VD : 1.874
BBB Penetration : 0.525
Fu : 0.242458
METABOLISM
CYP 1A2 inhibitor : 0.048
CYP 1A2 substrate : 0.418
CYP 2C19 inhibitor : 0.208
CYP 2C19 substrate : 0.622
CYP 2C9 inhibitor : 0.294
CYP 2C9 substrate : 0.769
CYP 2D6 inhibitor : 0.019
CYP 2D6 substrate : 0.886
CYP 3A4 inhibitor : 0.256
CYP 3A4 substrate : 0.257
|
|
MEDICINAL CHEMISTRY
QED : 0.411
SAscore : 4.4
Fsp : 0.7
MCE-18 : 40.471
NPscore : 3.348
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.007
H-HT : 0.322
DILI : 0.071
AMES Toxicity : 0.025
Rat Oral Acute Toxicity : 0.011
FDAMDD : 0.924
Skin Sensitization : 0.949
Carcinogencity : 0.279
Eye Corrosion : 0.744
Eye Irritation : 0.908
Respiratory Toxicity : 0.97
Bioconcentration Factor : 2.692
IGC50 : 4.723
LC50FM : 6.071
LC50DM : 5.957
NR-AR : 0.012
NR-AR-LBD: 0.01
NR-AhR : 0.001
NR-Aromatase : 0.098
NR-ER : 0.284
NR-ER-LBD : 0.598
NR-PPAR-gamma : 0.049
SR-ARE : 0.091
SR-ATAD5 : 0.004
SR-HSE : 0.138
SR-MMP : 0.247
SR-p53 : 0.402
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 3.583
t1/2 : 0.14
|