Canonical Smiles : COC1=C(C2=C3C(=C1)C(=O)NC3=CC4=CC=CC=C42)O
Inchi Key : KBGNBPGXVKPRQI-UHFFFAOYSA-N
IUPAC : 15-hydroxy-14-methoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one
Pubchem ID : 3081016
Smiles : COC1=C(C2=C3C(=C1)C(=O)NC3=CC4=CC=CC=C42)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 265.07
Volume : 267.342
Density : 0.992
nHA : 4
nHD : 2
nRot : 1
nRing : 4
Max Ring : 15
nHet: 4
fChar : 0
nRig : 20
Flexibility : 0.05
Stereo Centers : 0
TPSA : 58.56
logS : -5.64
logP: 3.928
logD7.4 : 2.917
ABSORPTION
Caco-2 Permeability : -5.013
MDCK Permeability : 0.0000102792
Pgp-inhibitor : 0.007
Pgp-substrate : 0.14
HIA : 0.037
F20% : 0.005
F30% : 0.992
DISTRIBUTION
PPB : 0.949415
VD : 0.64
BBB Penetration : 0.116
Fu : 0.0605529
METABOLISM
CYP 1A2 inhibitor : 0.975
CYP 1A2 substrate : 0.912
CYP 2C19 inhibitor : 0.27
CYP 2C19 substrate : 0.233
CYP 2C9 inhibitor : 0.692
CYP 2C9 substrate : 0.798
CYP 2D6 inhibitor : 0.604
CYP 2D6 substrate : 0.316
CYP 3A4 inhibitor : 0.314
CYP 3A4 substrate : 0.108
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MEDICINAL CHEMISTRY
QED : 0.664
SAscore : 2.462
Fsp : 0.062
MCE-18 : 42
NPscore : 1.004
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 4
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.025
H-HT : 0.237
DILI : 0.943
AMES Toxicity : 0.81
Rat Oral Acute Toxicity : 0.033
FDAMDD : 0.684
Skin Sensitization : 0.931
Carcinogencity : 0.815
Eye Corrosion : 0.009
Eye Irritation : 0.76
Respiratory Toxicity : 0.85
Bioconcentration Factor : 1.126
IGC50 : 4.085
LC50FM : 4.998
LC50DM : 5.93
NR-AR : 0.011
NR-AR-LBD: 0.828
NR-AhR : 0.991
NR-Aromatase : 0.311
NR-ER : 0.404
NR-ER-LBD : 0.561
NR-PPAR-gamma : 0.955
SR-ARE : 0.93
SR-ATAD5 : 0.829
SR-HSE : 0.843
SR-MMP : 0.959
SR-p53 : 0.976
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 5
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 10
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 3
EXCRETION
CL : 2.096
t1/2 : 0.48
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