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Details of : LAXANTHONE I
Canonical Smiles : COc3cc2oc1cc(O)cc(O)c1c(=O)c2cc3OC
Inchi Key : LOZIYAQUVDQPDB-UHFFFAOYSA-N
IUPAC :
Pubchem ID : Deep Data
Smiles : COc3cc2oc1cc(O)cc(O)c1c(=O)c2cc3OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 288.06
Volume : 276.613
Density : 1.041
nHA : 6
nHD : 2
nRot : 2
nRing : 3
Max Ring : 14
nHet: 6
fChar : 0
nRig : 17
Flexibility : 0.118
Stereo Centers : 0
TPSA : 89.13
logS : -3.4
logP: 2.52
logD7.4 : 2.589
ABSORPTION
Caco-2 Permeability : -4.875
MDCK Permeability : 0.0000129823
Pgp-inhibitor : 0.004
Pgp-substrate : 0.948
HIA : 0.036
F20% : 0.005
F30% : 0.268
DISTRIBUTION
PPB : 0.874795
VD : 0.901
BBB Penetration : 0.019
Fu : 0.162297
METABOLISM
CYP 1A2 inhibitor : 0.949
CYP 1A2 substrate : 0.967
CYP 2C19 inhibitor : 0.17
CYP 2C19 substrate : 0.113
CYP 2C9 inhibitor : 0.439
CYP 2C9 substrate : 0.909
CYP 2D6 inhibitor : 0.575
CYP 2D6 substrate : 0.864
CYP 3A4 inhibitor : 0.43
CYP 3A4 substrate : 0.197
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MEDICINAL CHEMISTRY
QED : 0.704
SAscore : 2.229
Fsp : 0.133
MCE-18 : 18
NPscore : 1.2
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.015
H-HT : 0.093
DILI : 0.912
AMES Toxicity : 0.543
Rat Oral Acute Toxicity : 0.071
FDAMDD : 0.888
Skin Sensitization : 0.859
Carcinogencity : 0.024
Eye Corrosion : 0.049
Eye Irritation : 0.939
Respiratory Toxicity : 0.426
Bioconcentration Factor : 1.27
IGC50 : 4.194
LC50FM : 4.576
LC50DM : 5.781
NR-AR : 0.026
NR-AR-LBD: 0.088
NR-AhR : 0.962
NR-Aromatase : 0.8
NR-ER : 0.748
NR-ER-LBD : 0.917
NR-PPAR-gamma : 0.798
SR-ARE : 0.877
SR-ATAD5 : 0.746
SR-HSE : 0.78
SR-MMP : 0.934
SR-p53 : 0.943
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 7.684
t1/2 : 0.828
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