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Details of : exo-norbicycloekasantalal
Canonical Smiles : CC1(C2CCC(C2)C1=C)CC=O
Inchi Key : DQFZAJLLIXCPGQ-UHFFFAOYSA-N
IUPAC : 2-(2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)acetaldehyde
Pubchem ID : 85320720
Smiles : C=C1C2CCC(C2)C1(C)CC=O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 164.12
Volume : 185.217
Density : 0.886
nHA : 1
nHD : 0
nRot : 2
nRing : 2
Max Ring : 6
nHet: 1
fChar : 0
nRig : 10
Flexibility : 0.2
Stereo Centers : 3
TPSA : 17.07
logS : -3.402
logP: 1.933
logD7.4 : 2.18
ABSORPTION
Caco-2 Permeability : -4.534
MDCK Permeability : 0.0000215281
Pgp-inhibitor : 0.001
Pgp-substrate : 0
HIA : 0.006
F20% : 0.005
F30% : 0.002
DISTRIBUTION
PPB : 0.421287
VD : 1.504
BBB Penetration : 0.908
Fu : 0.631622
METABOLISM
CYP 1A2 inhibitor : 0.058
CYP 1A2 substrate : 0.661
CYP 2C19 inhibitor : 0.038
CYP 2C19 substrate : 0.82
CYP 2C9 inhibitor : 0.028
CYP 2C9 substrate : 0.322
CYP 2D6 inhibitor : 0.015
CYP 2D6 substrate : 0.833
CYP 3A4 inhibitor : 0.136
CYP 3A4 substrate : 0.319
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MEDICINAL CHEMISTRY
QED : 0.453
SAscore : 5.043
Fsp : 0.727
MCE-18 : 31.579
NPscore : 3.153
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 : 0.012
H-HT : 0.161
DILI : 0.054
AMES Toxicity : 0.106
Rat Oral Acute Toxicity : 0.067
FDAMDD : 0.579
Skin Sensitization : 0.885
Carcinogencity : 0.756
Eye Corrosion : 0.746
Eye Irritation : 0.956
Respiratory Toxicity : 0.872
Bioconcentration Factor : 1.214
IGC50 : 3.313
LC50FM : 3.315
LC50DM : 4.472
NR-AR : 0.012
NR-AR-LBD: 0.011
NR-AhR : 0.012
NR-Aromatase : 0.141
NR-ER : 0.086
NR-ER-LBD : 0.323
NR-PPAR-gamma : 0.133
SR-ARE : 0.029
SR-ATAD5 : 0.01
SR-HSE : 0.07
SR-MMP : 0.036
SR-p53 : 0.598
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 : 11.258
t1/2 : 0.134
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