Canonical Smiles : C(C(Co)O)O
Inchi Key : Pedcqbhivmgvhv-Uhfffaoysa-N
IUPAC : Propane-1,2,3-Triol
Pubchem ID : 753
Smiles : OCC(O)CO
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 92.05
Volume : 86.815
Density : 1.06
nHA : 3
nHD : 3
nRot : 2
nRing : 0
Max Ring : 0
nHet: 3
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 0
TPSA : 60.69
logS : 0.661
logP: -1.779
logD7.4 : -1.793
ABSORPTION
Caco-2 Permeability : -5.159
MDCK Permeability : 0.0210286
Pgp-inhibitor : 0
Pgp-substrate : 0.012
HIA : 0.66
F20% : 0.767
F30% : 0.803
DISTRIBUTION
PPB : 0.0931568
VD : 0.64
BBB Penetration : 0.239
Fu : 0.895036
METABOLISM
CYP 1A2 inhibitor : 0.022
CYP 1A2 substrate : 0.058
CYP 2C19 inhibitor : 0.013
CYP 2C19 substrate : 0.112
CYP 2C9 inhibitor : 0.002
CYP 2C9 substrate : 0.078
CYP 2D6 inhibitor : 0.002
CYP 2D6 substrate : 0.149
CYP 3A4 inhibitor : 0.005
CYP 3A4 substrate : 0.06
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MEDICINAL CHEMISTRY
QED : 0.381
SAscore : 2.426
Fsp : 1
MCE-18 : 0
NPscore : 1.055
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 : 0.054
H-HT : 0.051
DILI : 0.027
AMES Toxicity : 0.044
Rat Oral Acute Toxicity : 0.01
FDAMDD : 0.003
Skin Sensitization : 0.11
Carcinogencity : 0.035
Eye Corrosion : 0.019
Eye Irritation : 0.988
Respiratory Toxicity : 0.013
Bioconcentration Factor : -0.108
IGC50 : 0.52
LC50FM : 0.076
LC50DM : -0.146
NR-AR : 0.01
NR-AR-LBD: 0.002
NR-AhR : 0.007
NR-Aromatase : 0.003
NR-ER : 0.133
NR-ER-LBD : 0.01
NR-PPAR-gamma : 0.002
SR-ARE : 0.02
SR-ATAD5 : 0.007
SR-HSE : 0.007
SR-MMP : 0.003
SR-p53 : 0.004
Acute/Aquatic Toxicity Rule : 1
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 : 3.143
t1/2 : 0.873
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