Canonical Smiles : C1CCN(CC1)C(=O)CCCCCCC=CC2=CC3=C(C=C2)OCO3
Inchi Key : FAXXHNWVMKTOFF-UXBLZVDNSA-N
IUPAC : (E)-9-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylnon-8-en-1-one
Pubchem ID : 21580213
Smiles : O=C(CCCCCCC=Cc1ccc2c(c1)OCO2)N1CCCCC1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 343.21
Volume : 370.288
Density : 0.927
nHA : 4
nHD : 0
nRot : 9
nRing : 3
Max Ring : 9
nHet: 4
fChar : 0
nRig : 18
Flexibility : 0.5
Stereo Centers : 0
TPSA : 38.77
logS : -5.29
logP: 5.094
logD7.4 : 3.877
ABSORPTION
Caco-2 Permeability : -4.854
MDCK Permeability : 0.0000278423
Pgp-inhibitor : 0.988
Pgp-substrate : 0.013
HIA : 0.001
F20% : 0.993
F30% : 0.844
DISTRIBUTION
PPB : 0.972679
VD : 1.43
BBB Penetration : 0.826
Fu : 0.024806
METABOLISM
CYP 1A2 inhibitor : 0.922
CYP 1A2 substrate : 0.234
CYP 2C19 inhibitor : 0.823
CYP 2C19 substrate : 0.18
CYP 2C9 inhibitor : 0.549
CYP 2C9 substrate : 0.771
CYP 2D6 inhibitor : 0.943
CYP 2D6 substrate : 0.89
CYP 3A4 inhibitor : 0.954
CYP 3A4 substrate : 0.163
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MEDICINAL CHEMISTRY
QED : 0.638
SAscore : 2.216
Fsp : 0.571
MCE-18 : 33.091
NPscore : 0.158
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.634
H-HT : 0.202
DILI : 0.202
AMES Toxicity : 0.005
Rat Oral Acute Toxicity : 0.024
FDAMDD : 0.437
Skin Sensitization : 0.973
Carcinogencity : 0.498
Eye Corrosion : 0.007
Eye Irritation : 0.1
Respiratory Toxicity : 0.748
Bioconcentration Factor : 1.871
IGC50 : 4.67
LC50FM : 5.082
LC50DM : 5.044
NR-AR : 0.134
NR-AR-LBD: 0.049
NR-AhR : 0.865
NR-Aromatase : 0.319
NR-ER : 0.739
NR-ER-LBD : 0.01
NR-PPAR-gamma : 0.006
SR-ARE : 0.814
SR-ATAD5 : 0.87
SR-HSE : 0.599
SR-MMP : 0.269
SR-p53 : 0.186
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 12.58
t1/2 : 0.305
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