Canonical Smiles : Coc1=Cc2=Cc3=C(Cnc3=O)C(=C2C=C1O)C4=Cc(=C(C=C4)O)Oc
Inchi Key : Qvajypuwqbuwln-Uhfffaoysa-N
IUPAC : 7-Hydroxy-9-(4-Hydroxy-3-Methoxyphenyl)-6-Methoxy-1,2-Dihydrobenzo[F]Isoindol-3-One
Pubchem ID : 11348702
Smiles : COc1cc(-c2c3cc(O)c(OC)cc3cc3c(O)[nH]cc23)ccc1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 351.11
Volume : 351.47
Density : 0.999
nHA : 6
nHD : 4
nRot : 3
nRing : 4
Max Ring : 13
nHet: 6
fChar : 0
nRig : 21
Flexibility : 0.143
Stereo Centers : 0
TPSA : 94.94
logS : -4.475
logP: 3.477
logD7.4 : 3.295
ABSORPTION
Caco-2 Permeability : -5.223
MDCK Permeability : 0.00000739103
Pgp-inhibitor : 0.014
Pgp-substrate : 0.194
HIA : 0.147
F20% : 0.74
F30% : 0.702
DISTRIBUTION
PPB : 0.934529
VD : 0.627
BBB Penetration : 0.006
Fu : 0.0881677
METABOLISM
CYP 1A2 inhibitor : 0.941
CYP 1A2 substrate : 0.924
CYP 2C19 inhibitor : 0.294
CYP 2C19 substrate : 0.059
CYP 2C9 inhibitor : 0.499
CYP 2C9 substrate : 0.875
CYP 2D6 inhibitor : 0.526
CYP 2D6 substrate : 0.895
CYP 3A4 inhibitor : 0.38
CYP 3A4 substrate : 0.165
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MEDICINAL CHEMISTRY
QED : 0.445
SAscore : 2.686
Fsp : 0.1
MCE-18 : 23
NPscore : 0.676
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.055
H-HT : 0.65
DILI : 0.964
AMES Toxicity : 0.545
Rat Oral Acute Toxicity : 0.249
FDAMDD : 0.931
Skin Sensitization : 0.915
Carcinogencity : 0.103
Eye Corrosion : 0.003
Eye Irritation : 0.591
Respiratory Toxicity : 0.797
Bioconcentration Factor : 1.168
IGC50 : 5.051
LC50FM : 5.454
LC50DM : 6.284
NR-AR : 0.018
NR-AR-LBD: 0.225
NR-AhR : 0.992
NR-Aromatase : 0.906
NR-ER : 0.572
NR-ER-LBD : 0.939
NR-PPAR-gamma : 0.94
SR-ARE : 0.868
SR-ATAD5 : 0.709
SR-HSE : 0.97
SR-MMP : 0.968
SR-p53 : 0.935
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 4
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 4
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 10.279
t1/2 : 0.81
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