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Details of : 3,4-Dihydroxy-2-Piperidinomethanol
Canonical Smiles : C1CCNC(C1)C(C2=CC(=C(C=C2)O)O)O.Br
Inchi Key : QPYZEEKXUYXZBK-PKKHVXKMSA-N
IUPAC : 4-[(R)-hydroxy-[(2S)-piperidin-2-yl]methyl]benzene-1,2-diol;hydrobromide
Pubchem ID : 70685132
Smiles : Oc1ccc(C(O)C2CCCCN2)cc1O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 223.12
Volume : 228.453
Density : 0.977
nHA : 4
nHD : 4
nRot : 2
nRing : 2
Max Ring : 6
nHet: 4
fChar : 0
nRig : 12
Flexibility : 0.167
Stereo Centers : 2
TPSA : 72.72
logS : -2.281
logP: -0.342
logD7.4 : 0.877
ABSORPTION
Caco-2 Permeability : -4.961
MDCK Permeability : 0.00000583139
Pgp-inhibitor : 0
Pgp-substrate : 0.005
HIA : 0.118
F20% : 0.989
F30% : 0.983
DISTRIBUTION
PPB : 0.210589
VD : 2.103
BBB Penetration : 0.021
Fu : 0.766442
METABOLISM
CYP 1A2 inhibitor : 0.04
CYP 1A2 substrate : 0.643
CYP 2C19 inhibitor : 0.038
CYP 2C19 substrate : 0.259
CYP 2C9 inhibitor : 0.006
CYP 2C9 substrate : 0.227
CYP 2D6 inhibitor : 0.146
CYP 2D6 substrate : 0.756
CYP 3A4 inhibitor : 0.006
CYP 3A4 substrate : 0.237
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MEDICINAL CHEMISTRY
QED : 0.57
SAscore : 3.162
Fsp : 0.5
MCE-18 : 39.111
NPscore : 1.336
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.051
H-HT : 0.167
DILI : 0.026
AMES Toxicity : 0.453
Rat Oral Acute Toxicity : 0.679
FDAMDD : 0.8
Skin Sensitization : 0.936
Carcinogencity : 0.066
Eye Corrosion : 0.003
Eye Irritation : 0.02
Respiratory Toxicity : 0.6
Bioconcentration Factor : 0.853
IGC50 : 3.873
LC50FM : 3.673
LC50DM : 4.779
NR-AR : 0.026
NR-AR-LBD: 0.003
NR-AhR : 0.076
NR-Aromatase : 0.012
NR-ER : 0.117
NR-ER-LBD : 0.008
NR-PPAR-gamma : 0.004
SR-ARE : 0.106
SR-ATAD5 : 0.024
SR-HSE : 0.529
SR-MMP : 0.129
SR-p53 : 0.018
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 16.111
t1/2 : 0.824
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