Canonical Smiles : Cc(=Cccc1(C2Cc3C1(C3C2)C)C)C=O
Inchi Key : Sheueezgxlcrom-Yhyxmxqvsa-N
IUPAC : (Z)-5-(2,3-Dimethyl-3-Tricyclo[2.2.1.02,6]Heptanyl)-2-Methylpent-2-Enal
Pubchem ID : 5321103
Smiles : CC(C=O)=CCCC1(C)C2CC3C(C2)C31C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 218.17
Volume : 245.844
Density : 0.887
nHA : 1
nHD : 0
nRot : 4
nRing : 4
Max Ring : 0
nHet: 1
fChar : 0
nRig : 11
Flexibility : 0.364
Stereo Centers : 3
TPSA : 17.07
logS : -5.123
logP: 3.966
logD7.4 : 4.046
ABSORPTION
Caco-2 Permeability : -4.605
MDCK Permeability : 0.0000201284
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.007
F20% : 0.002
F30% : 0.032
DISTRIBUTION
PPB : 0.824102
VD : 1.25
BBB Penetration : 0.967
Fu : 0.15045
METABOLISM
CYP 1A2 inhibitor : 0.289
CYP 1A2 substrate : 0.817
CYP 2C19 inhibitor : 0.757
CYP 2C19 substrate : 0.938
CYP 2C9 inhibitor : 0.483
CYP 2C9 substrate : 0.898
CYP 2D6 inhibitor : 0.058
CYP 2D6 substrate : 0.867
CYP 3A4 inhibitor : 0.378
CYP 3A4 substrate : 0.296
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MEDICINAL CHEMISTRY
QED : 0.52
SAscore : 5.482
Fsp : 0.8
MCE-18 : 47.852
NPscore : 3.294
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 : 0.02
H-HT : 0.514
DILI : 0.02
AMES Toxicity : 0.011
Rat Oral Acute Toxicity : 0.034
FDAMDD : 0.865
Skin Sensitization : 0.866
Carcinogencity : 0.197
Eye Corrosion : 0.931
Eye Irritation : 0.95
Respiratory Toxicity : 0.929
Bioconcentration Factor : 2.512
IGC50 : 3.979
LC50FM : 4.6
LC50DM : 5.374
NR-AR : 0.022
NR-AR-LBD: 0.004
NR-AhR : 0.001
NR-Aromatase : 0.032
NR-ER : 0.141
NR-ER-LBD : 0.49
NR-PPAR-gamma : 0.005
SR-ARE : 0.084
SR-ATAD5 : 0.004
SR-HSE : 0.038
SR-MMP : 0.531
SR-p53 : 0.032
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 6.414
t1/2 : 0.162
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