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Details of : 1-Rhamnono-1,4-Lactone
Canonical Smiles : Cc(C1C(C(C(=O)O1)O)O)O
Inchi Key : Vaslepdzakcnjx-Uhfffaoysa-N
IUPAC : 3,4-Dihydroxy-5-(1-Hydroxyethyl)Oxolan-2-One
Pubchem ID : 242516
Smiles : CC(O)C1OC(=O)C(O)C1O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 162.05
Volume : 145.091
Density : 1.117
nHA : 5
nHD : 3
nRot : 1
nRing : 1
Max Ring : 5
nHet: 5
fChar : 0
nRig : 6
Flexibility : 0.167
Stereo Centers : 4
TPSA : 86.99
logS : 0.063
logP: -1.521
logD7.4 : -0.513
ABSORPTION
Caco-2 Permeability : -5.418
MDCK Permeability : 0.000696675
Pgp-inhibitor : 0
Pgp-substrate : 0.026
HIA : 0.797
F20% : 0.009
F30% : 0.668
DISTRIBUTION
PPB : 0.119553
VD : 0.757
BBB Penetration : 0.512
Fu : 0.834926
METABOLISM
CYP 1A2 inhibitor : 0.023
CYP 1A2 substrate : 0.095
CYP 2C19 inhibitor : 0.015
CYP 2C19 substrate : 0.2
CYP 2C9 inhibitor : 0.002
CYP 2C9 substrate : 0.297
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.187
CYP 3A4 inhibitor : 0.006
CYP 3A4 substrate : 0.06
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MEDICINAL CHEMISTRY
QED : 0.389
SAscore : 4.038
Fsp : 0.833
MCE-18 : 20.364
NPscore : 2.281
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.027
H-HT : 0.061
DILI : 0.348
AMES Toxicity : 0.039
Rat Oral Acute Toxicity : 0.035
FDAMDD : 0.005
Skin Sensitization : 0.063
Carcinogencity : 0.017
Eye Corrosion : 0.003
Eye Irritation : 0.025
Respiratory Toxicity : 0.034
Bioconcentration Factor : 0.395
IGC50 : 1.217
LC50FM : 1.737
LC50DM : 2.985
NR-AR : 0.555
NR-AR-LBD: 0.039
NR-AhR : 0.006
NR-Aromatase : 0.004
NR-ER : 0.242
NR-ER-LBD : 0.016
NR-PPAR-gamma : 0.004
SR-ARE : 0.029
SR-ATAD5 : 0.034
SR-HSE : 0.006
SR-MMP : 0.009
SR-p53 : 0.004
Acute/Aquatic Toxicity Rule : 3
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 : 2.079
t1/2 : 0.68
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