Canonical Smiles : Oc1=Cc2=C(C=C1)C3=C4C(=Cc5=C3Oco5)C=Cn=C4C2=O
Inchi Key : Wlxllqqggghoma-Uhfffaoysa-N
IUPAC : 16-Methoxy-3,5-Dioxa-11-Azapentacyclo[10.7.1.02,6.08,20.014,19]Icosa-1(20),2(6),7,9,11,14(19),15,17-Octaen-13-One
Pubchem ID : 97622
Smiles : O=C1c2cc(O)ccc2-c2c3c(cc4ccnc1c24)OCO3
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 291.05
Volume : 282.235
Density : 1.031
nHA : 5
nHD : 1
nRot : 0
nRing : 5
Max Ring : 19
nHet: 5
fChar : 0
nRig : 25
Flexibility : 0
Stereo Centers : 0
TPSA : 68.65
logS : -5.742
logP: 3.235
logD7.4 : 2.738
ABSORPTION
Caco-2 Permeability : -4.861
MDCK Permeability : 0.0000158009
Pgp-inhibitor : 0.01
Pgp-substrate : 0
HIA : 0.003
F20% : 0.002
F30% : 0.54
DISTRIBUTION
PPB : 0.977759
VD : 0.712
BBB Penetration : 0.068
Fu : 0.0168036
METABOLISM
CYP 1A2 inhibitor : 0.972
CYP 1A2 substrate : 0.166
CYP 2C19 inhibitor : 0.74
CYP 2C19 substrate : 0.065
CYP 2C9 inhibitor : 0.569
CYP 2C9 substrate : 0.851
CYP 2D6 inhibitor : 0.853
CYP 2D6 substrate : 0.694
CYP 3A4 inhibitor : 0.819
CYP 3A4 substrate : 0.109
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MEDICINAL CHEMISTRY
QED : 0.539
SAscore : 2.722
Fsp : 0.059
MCE-18 : 52.778
NPscore : 1.491
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.048
H-HT : 0.123
DILI : 0.951
AMES Toxicity : 0.893
Rat Oral Acute Toxicity : 0.124
FDAMDD : 0.892
Skin Sensitization : 0.088
Carcinogencity : 0.943
Eye Corrosion : 0.004
Eye Irritation : 0.596
Respiratory Toxicity : 0.833
Bioconcentration Factor : 1.844
IGC50 : 4.894
LC50FM : 5.987
LC50DM : 6.444
NR-AR : 0.017
NR-AR-LBD: 0.64
NR-AhR : 0.991
NR-Aromatase : 0.677
NR-ER : 0.875
NR-ER-LBD : 0.894
NR-PPAR-gamma : 0.574
SR-ARE : 0.954
SR-ATAD5 : 0.899
SR-HSE : 0.86
SR-MMP : 0.979
SR-p53 : 0.983
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 4
Non Genotoxic Carcinogenicity Rule : 2
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 13.94
t1/2 : 0.247
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