Canonical Smiles : Cn(Cc1=Cc=Cc=C1O)C2Ccc3=Cc(=C(C(=C3C4=Cc=C(C(=O)C=C24)Oc)Oc)Oc)Oc
Inchi Key : Sofsxtkpgsidci-Nrfanrhfsa-N
IUPAC : (7S)-7-[(2-Hydroxyphenyl)Methyl-Methylamino]-1,2,3,10-Tetramethoxy-6,7-Dihydro-5H-Benzo[A]Heptalen-9-One
Pubchem ID : 330188
Smiles : COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(N(C)Cc1ccccc1O)CC2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 477.22
Volume : 495.992
Density : 0.962
nHA : 7
nHD : 1
nRot : 7
nRing : 4
Max Ring : 16
nHet: 7
fChar : 0
nRig : 25
Flexibility : 0.28
Stereo Centers : 1
TPSA : 77.46
logS : -2.529
logP: 2.695
logD7.4 : 2.792
ABSORPTION
Caco-2 Permeability : -4.806
MDCK Permeability : 0.000028207
Pgp-inhibitor : 0.737
Pgp-substrate : 0.86
HIA : 0.004
F20% : 0.005
F30% : 0.384
DISTRIBUTION
PPB : 0.901298
VD : 0.767
BBB Penetration : 0.968
Fu : 0.0461743
METABOLISM
CYP 1A2 inhibitor : 0.196
CYP 1A2 substrate : 0.967
CYP 2C19 inhibitor : 0.469
CYP 2C19 substrate : 0.933
CYP 2C9 inhibitor : 0.061
CYP 2C9 substrate : 0.779
CYP 2D6 inhibitor : 0.7
CYP 2D6 substrate : 0.924
CYP 3A4 inhibitor : 0.468
CYP 3A4 substrate : 0.93
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MEDICINAL CHEMISTRY
QED : 0.534
SAscore : 3.146
Fsp : 0.321
MCE-18 : 79.054
NPscore : 0.541
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.338
H-HT : 0.118
DILI : 0.823
AMES Toxicity : 0.237
Rat Oral Acute Toxicity : 0.548
FDAMDD : 0.869
Skin Sensitization : 0.227
Carcinogencity : 0.037
Eye Corrosion : 0.003
Eye Irritation : 0.012
Respiratory Toxicity : 0.741
Bioconcentration Factor : 2.036
IGC50 : 5.06
LC50FM : 6.984
LC50DM : 7.147
NR-AR : 0.293
NR-AR-LBD: 0.038
NR-AhR : 0.862
NR-Aromatase : 0.826
NR-ER : 0.219
NR-ER-LBD : 0.044
NR-PPAR-gamma : 0.026
SR-ARE : 0.773
SR-ATAD5 : 0.52
SR-HSE : 0.137
SR-MMP : 0.862
SR-p53 : 0.822
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 5.255
t1/2 : 0.403
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