|
Details of : Beta-Amino-Isobutyric-Acid
Canonical Smiles : CC(C(=O)O)C(N)([Si])[Si]
Inchi Key : KTSIDIVXOIBUCF-UHFFFAOYSA-N
IUPAC :
Pubchem ID : 129723879
Smiles : CC(C(=O)O)C(N)([Si])[Si]
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 157
Volume : 77584900
Density : 0
nHA : 3
nHD : 3
nRot : 2
nRing : 0
Max Ring : 0
nHet: 5
fChar : 0
nRig : 1
Flexibility : 2
Stereo Centers : 1
TPSA : 63.32
logS : -1.007
logP: -2.879
logD7.4 : -1.2
ABSORPTION
Caco-2 Permeability : -6.317
MDCK Permeability : 0.0233066
Pgp-inhibitor : 0
Pgp-substrate : 0.032
HIA : 0.076
F20% : 0.005
F30% : 0.005
DISTRIBUTION
PPB : 0.351136
VD : 0.572
BBB Penetration : 0.026
Fu : 0.493222
METABOLISM
CYP 1A2 inhibitor : 0.008
CYP 1A2 substrate : 0.094
CYP 2C19 inhibitor : 0.021
CYP 2C19 substrate : 0.161
CYP 2C9 inhibitor : 0.003
CYP 2C9 substrate : 0.165
CYP 2D6 inhibitor : 0.013
CYP 2D6 substrate : 0.224
CYP 3A4 inhibitor : 0.008
CYP 3A4 substrate : 0.054
|
|
MEDICINAL CHEMISTRY
QED : 0.488
SAscore : 5.074
Fsp : 0.75
MCE-18 : 5
NPscore : 0.412
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.003
H-HT : 0.987
DILI : 0.249
AMES Toxicity : 0.904
Rat Oral Acute Toxicity : 0.161
FDAMDD : 0.013
Skin Sensitization : 0.213
Carcinogencity : 0.973
Eye Corrosion : 0.058
Eye Irritation : 0.62
Respiratory Toxicity : 0.894
Bioconcentration Factor : -0.05
IGC50 : 2.564
LC50FM : 3.439
LC50DM : 3.345
NR-AR : 0.001
NR-AR-LBD: 0.001
NR-AhR : 0.009
NR-Aromatase : 0.001
NR-ER : 0.02
NR-ER-LBD : 0.008
NR-PPAR-gamma : 0.003
SR-ARE : 0.005
SR-ATAD5 : 0.004
SR-HSE : 0.007
SR-MMP : 0.004
SR-p53 : 0.005
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 1.821
t1/2 : 0.733
|
|