Canonical Smiles : CCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O
Inchi Key : NLDDIKRKFXEWBK-AWEZNQCLSA-N
IUPAC : (5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one
Pubchem ID : 442793
Smiles : CCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 294.18
Volume : 318.647
Density : 0.923
nHA : 4
nHD : 2
nRot : 10
nRing : 1
Max Ring : 6
nHet: 4
fChar : 0
nRig : 7
Flexibility : 1.429
Stereo Centers : 1
TPSA : 66.76
logS : -3.229
logP: 2.715
logD7.4 : 2.839
ABSORPTION
Caco-2 Permeability : -4.507
MDCK Permeability : 0.0000301941
Pgp-inhibitor : 0.04
Pgp-substrate : 0.99
HIA : 0.019
F20% : 0.967
F30% : 0.012
DISTRIBUTION
PPB : 0.871525
VD : 1.852
BBB Penetration : 0.606
Fu : 0.0832967
METABOLISM
CYP 1A2 inhibitor : 0.624
CYP 1A2 substrate : 0.95
CYP 2C19 inhibitor : 0.676
CYP 2C19 substrate : 0.769
CYP 2C9 inhibitor : 0.475
CYP 2C9 substrate : 0.897
CYP 2D6 inhibitor : 0.314
CYP 2D6 substrate : 0.89
CYP 3A4 inhibitor : 0.295
CYP 3A4 substrate : 0.252
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MEDICINAL CHEMISTRY
QED : 0.65
SAscore : 2.583
Fsp : 0.588
MCE-18 : 16
NPscore : 1.476
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.057
H-HT : 0.259
DILI : 0.044
AMES Toxicity : 0.144
Rat Oral Acute Toxicity : 0.022
FDAMDD : 0.607
Skin Sensitization : 0.43
Carcinogencity : 0.041
Eye Corrosion : 0.03
Eye Irritation : 0.702
Respiratory Toxicity : 0.138
Bioconcentration Factor : 0.679
IGC50 : 4.06
LC50FM : 3.277
LC50DM : 4.501
NR-AR : 0.062
NR-AR-LBD: 0.008
NR-AhR : 0.179
NR-Aromatase : 0.067
NR-ER : 0.162
NR-ER-LBD : 0.016
NR-PPAR-gamma : 0.963
SR-ARE : 0.192
SR-ATAD5 : 0.023
SR-HSE : 0.161
SR-MMP : 0.658
SR-p53 : 0.098
Acute/Aquatic Toxicity Rule : 3
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 : 14.272
t1/2 : 0.911
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