Canonical Smiles : C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3O2
Inchi Key : JNELGWHKGNBSMD-UHFFFAOYSA-N
IUPAC : xanthen-9-one
Pubchem ID : 7020
Smiles : C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3O2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 196.05
Volume : 206.86
Density : 0.948
nHA : 2
nHD : 0
nRot : 0
nRing : 3
Max Ring : 14
nHet: 2
fChar : 0
nRig : 17
Flexibility : 0
Stereo Centers : 0
TPSA : 30.21
logS : -4.005
logP: 3.317
logD7.4 : 2.893
ABSORPTION
Caco-2 Permeability : -4.733
MDCK Permeability : 0.0000198217
Pgp-inhibitor : 0.166
Pgp-substrate : 0.425
HIA : 0.004
F20% : 0.959
F30% : 0.992
DISTRIBUTION
PPB : 0.922301
VD : 0.5
BBB Penetration : 0.139
Fu : 0.0573332
METABOLISM
CYP 1A2 inhibitor : 0.984
CYP 1A2 substrate : 0.717
CYP 2C19 inhibitor : 0.751
CYP 2C19 substrate : 0.28
CYP 2C9 inhibitor : 0.436
CYP 2C9 substrate : 0.871
CYP 2D6 inhibitor : 0.172
CYP 2D6 substrate : 0.815
CYP 3A4 inhibitor : 0.052
CYP 3A4 substrate : 0.265
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MEDICINAL CHEMISTRY
QED : 0.517
SAscore : 1.595
Fsp : 0
MCE-18 : 14
NPscore : 0.135
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.148
H-HT : 0.126
DILI : 0.936
AMES Toxicity : 0.768
Rat Oral Acute Toxicity : 0.222
FDAMDD : 0.068
Skin Sensitization : 0.907
Carcinogencity : 0.874
Eye Corrosion : 0.35
Eye Irritation : 0.992
Respiratory Toxicity : 0.782
Bioconcentration Factor : 2.643
IGC50 : 4.375
LC50FM : 4.892
LC50DM : 5.198
NR-AR : 0.048
NR-AR-LBD: 0.018
NR-AhR : 0.603
NR-Aromatase : 0.162
NR-ER : 0.673
NR-ER-LBD : 0.081
NR-PPAR-gamma : 0.025
SR-ARE : 0.179
SR-ATAD5 : 0.685
SR-HSE : 0.098
SR-MMP : 0.172
SR-p53 : 0.238
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 1.96
t1/2 : 0.224
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