Canonical Smiles : CN(CC1=CC=CC=C1O)C2CCC3=CC(=C(C(=C3C4=CC=C(C(=O)C=C24)OC)OC)O)OC
Inchi Key : GIMKKBXYBJRFFI-FQEVSTJZSA-N
IUPAC : (7S)-2-hydroxy-7-[(2-hydroxyphenyl)methyl-methylamino]-1,3,10-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one
Pubchem ID : 163854
Smiles : COc1cc2c(c(OC)c1O)-c1ccc(OC)c(=O)cc1C(N(C)Cc1ccccc1O)CC2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 463.2
Volume : 478.696
Density : 0.968
nHA : 7
nHD : 2
nRot : 6
nRing : 4
Max Ring : 16
nHet: 7
fChar : 0
nRig : 25
Flexibility : 0.24
Stereo Centers : 1
TPSA : 88.46
logS : -2.841
logP: 2.488
logD7.4 : 2.399
ABSORPTION
Caco-2 Permeability : -4.859
MDCK Permeability : 0.0000193944
Pgp-inhibitor : 0.234
Pgp-substrate : 0.32
HIA : 0.007
F20% : 0.005
F30% : 0.084
DISTRIBUTION
PPB : 0.960074
VD : 0.744
BBB Penetration : 0.918
Fu : 0.0437966
METABOLISM
CYP 1A2 inhibitor : 0.317
CYP 1A2 substrate : 0.963
CYP 2C19 inhibitor : 0.373
CYP 2C19 substrate : 0.854
CYP 2C9 inhibitor : 0.07
CYP 2C9 substrate : 0.69
CYP 2D6 inhibitor : 0.789
CYP 2D6 substrate : 0.917
CYP 3A4 inhibitor : 0.238
CYP 3A4 substrate : 0.92
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MEDICINAL CHEMISTRY
QED : 0.564
SAscore : 3.203
Fsp : 0.296
MCE-18 : 79.286
NPscore : 0.74
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.154
H-HT : 0.147
DILI : 0.725
AMES Toxicity : 0.317
Rat Oral Acute Toxicity : 0.395
FDAMDD : 0.858
Skin Sensitization : 0.45
Carcinogencity : 0.048
Eye Corrosion : 0.003
Eye Irritation : 0.018
Respiratory Toxicity : 0.598
Bioconcentration Factor : 1.689
IGC50 : 5.057
LC50FM : 6.732
LC50DM : 7.009
NR-AR : 0.093
NR-AR-LBD: 0.048
NR-AhR : 0.913
NR-Aromatase : 0.875
NR-ER : 0.516
NR-ER-LBD : 0.054
NR-PPAR-gamma : 0.554
SR-ARE : 0.808
SR-ATAD5 : 0.733
SR-HSE : 0.747
SR-MMP : 0.899
SR-p53 : 0.838
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 5.551
t1/2 : 0.638
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