Canonical Smiles : Cc(C)Cc=C1C2Cc=Cc=C2C(=O)O1
Inchi Key : Xuavgkdsfawbln-Wqlsenkssa-N
IUPAC : (3Z)-3-(3-Methylbutylidene)-3A,4-Dihydro-2-Benzofuran-1-One
Pubchem ID : 68469266
Smiles : CC(C)CC=C1OC(=O)C2=CC=CCC12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 204.12
Volume : 223.326
Density : 0.914
nHA : 2
nHD : 0
nRot : 2
nRing : 2
Max Ring : 9
nHet: 2
fChar : 0
nRig : 12
Flexibility : 0.167
Stereo Centers : 1
TPSA : 26.3
logS : -4.173
logP: 3.772
logD7.4 : 3.739
ABSORPTION
Caco-2 Permeability : -4.585
MDCK Permeability : 0.0000158492
Pgp-inhibitor : 0.96
Pgp-substrate : 0.001
HIA : 0.004
F20% : 0.982
F30% : 0.748
DISTRIBUTION
PPB : 0.910967
VD : 0.573
BBB Penetration : 0.836
Fu : 0.0847729
METABOLISM
CYP 1A2 inhibitor : 0.7
CYP 1A2 substrate : 0.124
CYP 2C19 inhibitor : 0.391
CYP 2C19 substrate : 0.871
CYP 2C9 inhibitor : 0.471
CYP 2C9 substrate : 0.692
CYP 2D6 inhibitor : 0.015
CYP 2D6 substrate : 0.359
CYP 3A4 inhibitor : 0.12
CYP 3A4 substrate : 0.402
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MEDICINAL CHEMISTRY
QED : 0.646
SAscore : 4.098
Fsp : 0.462
MCE-18 : 24.316
NPscore : 2.186
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.014
H-HT : 0.162
DILI : 0.063
AMES Toxicity : 0.5
Rat Oral Acute Toxicity : 0.563
FDAMDD : 0.748
Skin Sensitization : 0.955
Carcinogencity : 0.774
Eye Corrosion : 0.945
Eye Irritation : 0.975
Respiratory Toxicity : 0.955
Bioconcentration Factor : 0.538
IGC50 : 3.379
LC50FM : 4.688
LC50DM : 4.626
NR-AR : 0.01
NR-AR-LBD: 0.003
NR-AhR : 0.165
NR-Aromatase : 0.011
NR-ER : 0.043
NR-ER-LBD : 0.009
NR-PPAR-gamma : 0.005
SR-ARE : 0.603
SR-ATAD5 : 0.005
SR-HSE : 0.44
SR-MMP : 0.368
SR-p53 : 0.032
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 6.907
t1/2 : 0.346
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