Canonical Smiles : CC=C(C)C(=O)OC1CC2C(C(C(C1)N2C)O)O
Inchi Key : C/C=C(C)/C(=O)OC1CC2C(C(C(C1)N2C)O)O
IUPAC : (6,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (E)-2-methylbut-2-enoate
Pubchem ID : 6125150
Smiles : CC=C(C)C(=O)OC1CC2C(O)C(O)C(C1)N2C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 255.15
Volume : 257.176
Density : 0.992
nHA : 5
nHD : 2
nRot : 3
nRing : 2
Max Ring : 7
nHet: 5
fChar : 0
nRig : 11
Flexibility : 0.273
Stereo Centers : 4
TPSA : 70
logS : -1.023
logP: 0.372
logD7.4 : 0.752
ABSORPTION
Caco-2 Permeability : -4.844
MDCK Permeability : 0.000134996
Pgp-inhibitor : 0
Pgp-substrate : 0.076
HIA : 0.514
F20% : 0.006
F30% : 0.644
DISTRIBUTION
PPB : 0.161303
VD : 1.492
BBB Penetration : 0.331
Fu : 0.750278
METABOLISM
CYP 1A2 inhibitor : 0.032
CYP 1A2 substrate : 0.097
CYP 2C19 inhibitor : 0.029
CYP 2C19 substrate : 0.72
CYP 2C9 inhibitor : 0.007
CYP 2C9 substrate : 0.248
CYP 2D6 inhibitor : 0.694
CYP 2D6 substrate : 0.654
CYP 3A4 inhibitor : 0.013
CYP 3A4 substrate : 0.468
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MEDICINAL CHEMISTRY
QED : 0.539
SAscore : 4.829
Fsp : 0.769
MCE-18 : 36.522
NPscore : 2.33
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.034
H-HT : 0.1
DILI : 0.075
AMES Toxicity : 0.018
Rat Oral Acute Toxicity : 0.312
FDAMDD : 0.213
Skin Sensitization : 0.089
Carcinogencity : 0.058
Eye Corrosion : 0.003
Eye Irritation : 0.011
Respiratory Toxicity : 0.805
Bioconcentration Factor : 0.573
IGC50 : 1.982
LC50FM : 3.072
LC50DM : 4.036
NR-AR : 0.007
NR-AR-LBD: 0.001
NR-AhR : 0.006
NR-Aromatase : 0.001
NR-ER : 0.555
NR-ER-LBD : 0.607
NR-PPAR-gamma : 0.004
SR-ARE : 0.037
SR-ATAD5 : 0.003
SR-HSE : 0.005
SR-MMP : 0.003
SR-p53 : 0.005
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 9.394
t1/2 : 0.683
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