Canonical Smiles : CNC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)O)OC
Inchi Key : KEOVUWFJHROWNK-AWEZNQCLSA-N
IUPAC : (7S)-2-hydroxy-1,3,10-trimethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one
Pubchem ID : 146030
Smiles : CNC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)O)OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 357.16
Volume : 365.299
Density : 0.978
nHA : 6
nHD : 2
nRot : 4
nRing : 3
Max Ring : 16
nHet: 6
fChar : 0
nRig : 19
Flexibility : 0.211
Stereo Centers : 1
TPSA : 77.02
logS : -2.094
logP: 1.046
logD7.4 : 1.187
ABSORPTION
Caco-2 Permeability : -4.814
MDCK Permeability : 0.00000782266
Pgp-inhibitor : 0.007
Pgp-substrate : 0.607
HIA : 0.006
F20% : 0.004
F30% : 0.004
DISTRIBUTION
PPB : 0.504067
VD : 1.679
BBB Penetration : 0.912
Fu : 0.255919
METABOLISM
CYP 1A2 inhibitor : 0.247
CYP 1A2 substrate : 0.962
CYP 2C19 inhibitor : 0.14
CYP 2C19 substrate : 0.812
CYP 2C9 inhibitor : 0.018
CYP 2C9 substrate : 0.506
CYP 2D6 inhibitor : 0.139
CYP 2D6 substrate : 0.903
CYP 3A4 inhibitor : 0.107
CYP 3A4 substrate : 0.89
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MEDICINAL CHEMISTRY
QED : 0.876
SAscore : 3.024
Fsp : 0.35
MCE-18 : 61.222
NPscore : 1.352
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.282
H-HT : 0.199
DILI : 0.332
AMES Toxicity : 0.286
Rat Oral Acute Toxicity : 0.389
FDAMDD : 0.858
Skin Sensitization : 0.178
Carcinogencity : 0.036
Eye Corrosion : 0.003
Eye Irritation : 0.008
Respiratory Toxicity : 0.863
Bioconcentration Factor : 1.762
IGC50 : 4.188
LC50FM : 5.509
LC50DM : 6.963
NR-AR : 0.019
NR-AR-LBD: 0.041
NR-AhR : 0.933
NR-Aromatase : 0.443
NR-ER : 0.326
NR-ER-LBD : 0.027
NR-PPAR-gamma : 0.062
SR-ARE : 0.791
SR-ATAD5 : 0.936
SR-HSE : 0.495
SR-MMP : 0.857
SR-p53 : 0.903
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 3.963
t1/2 : 0.379
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